dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate

C13H17N3O7S — CID 166627768

IUPACdimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
SMILESCOC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIInChI=1S/C13H17N3O7S/c1-22-11(17)7-10(12(18)23-2)16-13(19)15-8-4-3-5-9(6-8)24(14,20)21/h3-6,10H,7H2,1-2H3,(H2,14,20,21)(H2,15,16,19)
InChIKeyVRRLDXYCMAQCOM-UHFFFAOYSA-N
MW359.36 g/mol
LogP-0.44
Rot. Bonds6

About dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate

dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate (PubChem CID 166627768) has the molecular formula C13H17N3O7S and a molecular weight of 359.36 g/mol. Its IUPAC name is dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
PubChem CID166627768
Molecular FormulaC13H17N3O7S
Molecular Weight359.36 g/mol
Exact Mass359.08
IUPAC Namedimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate
SMILESCOC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC
InChIInChI=1S/C13H17N3O7S/c1-22-11(17)7-10(12(18)23-2)16-13(19)15-8-4-3-5-9(6-8)24(14,20)21/h3-6,10H,7H2,1-2H3,(H2,14,20,21)(H2,15,16,19)
InChIKeyVRRLDXYCMAQCOM-UHFFFAOYSA-N
XLogP-0.44
TPSA153.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
(3S)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366210
(3R)-3-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 129366211
(2R)-2-[(3-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 107565988
(2S)-4-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]butanoic acid
CID 107825750
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-sulfamoylphenyl)urea
CID 47065590
1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 3-[(3-sulfamoylphenyl)sulfamoyl]propanoate
CID 60675335
2-cyclopropyl-2-[(3-sulfamoylphenyl)carbamoylamino]acetic acid
CID 62711551
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate?
The IUPAC name of dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate (CID 166627768) is dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate.
What is the SMILES notation for dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate?
The canonical SMILES for dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate is COC(=O)CC(NC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate?
The InChIKey is VRRLDXYCMAQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O7S/c1-22-11(17)7-10(12(18)23-2)16-13(19)15-8-4-3-5-9(6-8)24(14,20)21/h3-6,10H,7H2,1-2H3,(H2,14,20,21)(H2,15,16,19).
What are the key properties of dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate?
dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate has a molecular weight of 359.36 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3-sulfamoylphenyl)carbamoylamino]butanedioate is sourced from PubChem (CID 166627768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).