[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate

C21H26N4O8S — CID 135984094

IUPAC[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
SMILESCCCOc1cccc(S(=O)(=O)Oc2cc(/N=C(\N)NC(=O)OC)ccc2NC(=O)COC)c1
InChIInChI=1S/C21H26N4O8S/c1-4-10-32-15-6-5-7-16(12-15)34(28,29)33-18-11-14(23-20(22)25-21(27)31-3)8-9-17(18)24-19(26)13-30-2/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,26)(H3,22,23,25,27)
InChIKeyLUUGIJDQMSFKRN-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.13
Rot. Bonds10

About [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate

[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate (PubChem CID 135984094) has the molecular formula C21H26N4O8S and a molecular weight of 494.53 g/mol. Its IUPAC name is [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
PubChem CID135984094
Molecular FormulaC21H26N4O8S
Molecular Weight494.53 g/mol
Exact Mass494.15
IUPAC Name[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate
SMILESCCCOc1cccc(S(=O)(=O)Oc2cc(/N=C(\N)NC(=O)OC)ccc2NC(=O)COC)c1
InChIInChI=1S/C21H26N4O8S/c1-4-10-32-15-6-5-7-16(12-15)34(28,29)33-18-11-14(23-20(22)25-21(27)31-3)8-9-17(18)24-19(26)13-30-2/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,26)(H3,22,23,25,27)
InChIKeyLUUGIJDQMSFKRN-UHFFFAOYSA-N
XLogP2.13
TPSA167.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711164
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]phenyl] benzenesulfonate
CID 135711184
[3-(trifluoromethyl)phenyl] 3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-[(2-methoxyacetyl)amino]benzenesulfonate
CID 135711204
[3-[[amino-(methoxycarbonylamino)methylidene]amino]-4-(pentanoylamino)phenyl] benzenesulfonate
CID 135711176
2-methoxy-N-(4-methyl-2-propoxyphenyl)acetamide
CID 61062328
N-[3-(2-aminoethoxy)phenyl]-2-methoxyacetamide
CID 61277360
N-(2-hydroxyphenyl)-2-(3-propoxyphenoxy)acetamide
CID 4733100
N-(2,4-dichlorophenyl)-2-(3-propoxyphenoxy)acetamide
CID 4733090
N-(2-methoxyphenyl)-2-(3-pentoxyphenoxy)acetamide
CID 4733241
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
3-propoxybenzamide
CID 22311435
N-(5-chloro-2-propoxyphenyl)-2-methoxyacetamide
CID 61062461

Frequently Asked Questions

What is the IUPAC name of [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate?
The IUPAC name of [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate (CID 135984094) is [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate.
What is the SMILES notation for [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate?
The canonical SMILES for [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate is CCCOc1cccc(S(=O)(=O)Oc2cc(/N=C(\N)NC(=O)OC)ccc2NC(=O)COC)c1.
What is the InChIKey of [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate?
The InChIKey is LUUGIJDQMSFKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O8S/c1-4-10-32-15-6-5-7-16(12-15)34(28,29)33-18-11-14(23-20(22)25-21(27)31-3)8-9-17(18)24-19(26)13-30-2/h5-9,11-12H,4,10,13H2,1-3H3,(H,24,26)(H3,22,23,25,27).
What are the key properties of [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate?
[5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate has a molecular weight of 494.53 g/mol, XLogP of 2.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[amino-(methoxycarbonylamino)methylidene]amino]-2-[(2-methoxyacetyl)amino]phenyl] 3-propoxybenzenesulfonate is sourced from PubChem (CID 135984094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).