4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid

C12H17N3O5S — CID 61183507

IUPAC4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C12H17N3O5S/c13-21(19,20)10-5-3-9(4-6-10)8-15-12(18)14-7-1-2-11(16)17/h3-6H,1-2,7-8H2,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyHQQYYTOQOZREQW-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.00
Rot. Bonds7

About 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid

4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid (PubChem CID 61183507) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
PubChem CID61183507
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid
SMILESNS(=O)(=O)c1ccc(CNC(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C12H17N3O5S/c13-21(19,20)10-5-3-9(4-6-10)8-15-12(18)14-7-1-2-11(16)17/h3-6H,1-2,7-8H2,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyHQQYYTOQOZREQW-UHFFFAOYSA-N
XLogP-0.00
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
4-[(4-sulfamoylphenyl)carbamothioylamino]butanoic acid
CID 10495711
4-[[(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]prop-2-enoyl]amino]butanoic acid
CID 108845931
1-[3-(2-methylphenoxy)propyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108883825
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414
4-amino-5-oxo-5-[(4-sulfamoylphenyl)methylamino]pentanoic acid
CID 64895393
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
N-pentyl-N'-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520263
1-[2-(3-fluorophenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108901185
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938

Frequently Asked Questions

What is the IUPAC name of 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid (CID 61183507) is 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid is NS(=O)(=O)c1ccc(CNC(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid?
The InChIKey is HQQYYTOQOZREQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c13-21(19,20)10-5-3-9(4-6-10)8-15-12(18)14-7-1-2-11(16)17/h3-6H,1-2,7-8H2,(H,16,17)(H2,13,19,20)(H2,14,15,18).
What are the key properties of 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid?
4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61183507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).