4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)

C157H123N19O37S6 — CID 161421805

IUPAC4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)
SMILESCCN1C(=O)C(=O)c2cc(S(=O)(=O)O)ccc21.CCN1C(=O)NC(c2ccc(S(=O)O)cc2)(c2ccc(S(=O)(=O)O)cc2)C1=O.CCNC(=O)Nc1ccc(S(=O)(=O)O)cc1.CCNC(=O)Nc1ccc2ccccc2c1S(=O)(=O)O.CCn1c(=O)c2cc3c(=O)n(-c4ccccc4S(=O)(=O)O)c(=O)c3cc2c1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C18H12N2O7S.5C18H12N2O2.C17H16N2O7S2.C13H14N2O4S.C10H9NO5S.C9H12N2O4S/c1-2-19-15(21)9-7-11-12(8-10(9)16(19)22)18(24)20(17(11)23)13-5-3-4-6-14(13)28(25,26)27;5*21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-19-15(20)17(18-16(19)21,11-3-7-13(8-4-11)27(22)23)12-5-9-14(10-6-12)28(24,25)26;1-2-14-13(16)15-11-8-7-9-5-3-4-6-10(9)12(11)20(17,18)19;1-2-11-8-4-3-6(17(14,15)16)5-7(8)9(12)10(11)13;1-2-10-9(12)11-7-3-5-8(6-4-7)16(13,14)15/h3-8H,2H2,1H3,(H,25,26,27);5*1-10,19,22H;3-10H,2H2,1H3,(H,18,21)(H,22,23)(H,24,25,26);3-8H,2H2,1H3,(H2,14,15,16)(H,17,18,19);3-5H,2H2,1H3,(H,14,15,16);3-6H,2H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyIBCOBGKCBRZVIU-UHFFFAOYSA-N
MW3060.21 g/mol
LogP22.17
Rot. Bonds26

About 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)

4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) (PubChem CID 161421805) has the molecular formula C157H123N19O37S6 and a molecular weight of 3060.21 g/mol. Its IUPAC name is 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one).

Molecular Properties

Compound Name4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)
PubChem CID161421805
Molecular FormulaC157H123N19O37S6
Molecular Weight3060.21 g/mol
Exact Mass3057.67
IUPAC Name4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)
SMILESCCN1C(=O)C(=O)c2cc(S(=O)(=O)O)ccc21.CCN1C(=O)NC(c2ccc(S(=O)O)cc2)(c2ccc(S(=O)(=O)O)cc2)C1=O.CCNC(=O)Nc1ccc(S(=O)(=O)O)cc1.CCNC(=O)Nc1ccc2ccccc2c1S(=O)(=O)O.CCn1c(=O)c2cc3c(=O)n(-c4ccccc4S(=O)(=O)O)c(=O)c3cc2c1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
InChIInChI=1S/C18H12N2O7S.5C18H12N2O2.C17H16N2O7S2.C13H14N2O4S.C10H9NO5S.C9H12N2O4S/c1-2-19-15(21)9-7-11-12(8-10(9)16(19)22)18(24)20(17(11)23)13-5-3-4-6-14(13)28(25,26)27;5*21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-19-15(20)17(18-16(19)21,11-3-7-13(8-4-11)27(22)23)12-5-9-14(10-6-12)28(24,25)26;1-2-14-13(16)15-11-8-7-9-5-3-4-6-10(9)12(11)20(17,18)19;1-2-11-8-4-3-6(17(14,15)16)5-7(8)9(12)10(11)13;1-2-10-9(12)11-7-3-5-8(6-4-7)16(13,14)15/h3-8H,2H2,1H3,(H,25,26,27);5*1-10,19,22H;3-10H,2H2,1H3,(H,18,21)(H,22,23)(H,24,25,26);3-8H,2H2,1H3,(H2,14,15,16)(H,17,18,19);3-5H,2H2,1H3,(H,14,15,16);3-6H,2H2,1H3,(H2,10,11,12)(H,13,14,15)
InChIKeyIBCOBGKCBRZVIU-UHFFFAOYSA-N
XLogP22.17
TPSA883.59 Ų
H-Bond Donors21
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003060.21
LogP ≤ 522.17
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)?
The IUPAC name of 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) (CID 161421805) is 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one).
What is the SMILES notation for 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)?
The canonical SMILES for 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) is CCN1C(=O)C(=O)c2cc(S(=O)(=O)O)ccc21.CCN1C(=O)NC(c2ccc(S(=O)O)cc2)(c2ccc(S(=O)(=O)O)cc2)C1=O.CCNC(=O)Nc1ccc(S(=O)(=O)O)cc1.CCNC(=O)Nc1ccc2ccccc2c1S(=O)(=O)O.CCn1c(=O)c2cc3c(=O)n(-c4ccccc4S(=O)(=O)O)c(=O)c3cc2c1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.
What is the InChIKey of 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)?
The InChIKey is IBCOBGKCBRZVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7S.5C18H12N2O2.C17H16N2O7S2.C13H14N2O4S.C10H9NO5S.C9H12N2O4S/c1-2-19-15(21)9-7-11-12(8-10(9)16(19)22)18(24)20(17(11)23)13-5-3-4-6-14(13)28(25,26)27;5*21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;1-2-19-15(20)17(18-16(19)21,11-3-7-13(8-4-11)27(22)23)12-5-9-14(10-6-12)28(24,25)26;1-2-14-13(16)15-11-8-7-9-5-3-4-6-10(9)12(11)20(17,18)19;1-2-11-8-4-3-6(17(14,15)16)5-7(8)9(12)10(11)13;1-2-10-9(12)11-7-3-5-8(6-4-7)16(13,14)15/h3-8H,2H2,1H3,(H,25,26,27);5*1-10,19,22H;3-10H,2H2,1H3,(H,18,21)(H,22,23)(H,24,25,26);3-8H,2H2,1H3,(H2,14,15,16)(H,17,18,19);3-5H,2H2,1H3,(H,14,15,16);3-6H,2H2,1H3,(H2,10,11,12)(H,13,14,15).
What are the key properties of 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one)?
4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) has a molecular weight of 3060.21 g/mol, XLogP of 22.17, 26 rotatable bonds, 21 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylcarbamoylamino)benzenesulfonic acid;2-(ethylcarbamoylamino)naphthalene-1-sulfonic acid;1-ethyl-2,3-dioxoindole-5-sulfonic acid;4-[1-ethyl-2,5-dioxo-4-(4-sulfinophenyl)imidazolidin-4-yl]benzenesulfonic acid;2-(6-ethyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)benzenesulfonic acid;pentakis(3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one) is sourced from PubChem (CID 161421805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).