2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane

C33H34N4O10S2 — CID 158353624

IUPAC2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane
SMILESC.CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H17N3O5S.C16H13NO5S.CH4/c1-17-16(22)13-4-2-3-5-14(13)25(23,24)18-10-15(21)19-11-6-8-12(20)9-7-11;18-12-7-5-11(6-8-12)9-13(19)10-17-16(20)14-3-1-2-4-15(14)23(17,21)22;/h2-9,18,20H,10H2,1H3,(H,17,22)(H,19,21);1-8,18H,9-10H2;1H4
InChIKeyGSPPZDULNHMZTP-UHFFFAOYSA-N
MW710.79 g/mol
LogP2.65
Rot. Bonds10

About 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane

2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane (PubChem CID 158353624) has the molecular formula C33H34N4O10S2 and a molecular weight of 710.79 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane.

Molecular Properties

Compound Name2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane
PubChem CID158353624
Molecular FormulaC33H34N4O10S2
Molecular Weight710.79 g/mol
Exact Mass710.17
IUPAC Name2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane
SMILESC.CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H17N3O5S.C16H13NO5S.CH4/c1-17-16(22)13-4-2-3-5-14(13)25(23,24)18-10-15(21)19-11-6-8-12(20)9-7-11;18-12-7-5-11(6-8-12)9-13(19)10-17-16(20)14-3-1-2-4-15(14)23(17,21)22;/h2-9,18,20H,10H2,1H3,(H,17,22)(H,19,21);1-8,18H,9-10H2;1H4
InChIKeyGSPPZDULNHMZTP-UHFFFAOYSA-N
XLogP2.65
TPSA216.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.79
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane?
The IUPAC name of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane (CID 158353624) is 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane.
What is the SMILES notation for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane?
The canonical SMILES for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane is C.CNC(=O)c1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane?
The InChIKey is GSPPZDULNHMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S.C16H13NO5S.CH4/c1-17-16(22)13-4-2-3-5-14(13)25(23,24)18-10-15(21)19-11-6-8-12(20)9-7-11;18-12-7-5-11(6-8-12)9-13(19)10-17-16(20)14-3-1-2-4-15(14)23(17,21)22;/h2-9,18,20H,10H2,1H3,(H,17,22)(H,19,21);1-8,18H,9-10H2;1H4.
What are the key properties of 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane?
2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane has a molecular weight of 710.79 g/mol, XLogP of 2.65, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyanilino)-2-oxoethyl]sulfamoyl]-N-methylbenzamide;2-[3-(4-hydroxyphenyl)-2-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one;methane is sourced from PubChem (CID 158353624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).