4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid

C14H21N3O5S — CID 122000391

IUPAC4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
SMILESCNS(=O)(=O)c1cccc(C(C)NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H21N3O5S/c1-10(17-14(20)16-8-4-7-13(18)19)11-5-3-6-12(9-11)23(21,22)15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIBMNZXQSEPHVTI-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.82
Rot. Bonds8

About 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid

4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid (PubChem CID 122000391) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
PubChem CID122000391
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid
SMILESCNS(=O)(=O)c1cccc(C(C)NC(=O)NCCCC(=O)O)c1
InChIInChI=1S/C14H21N3O5S/c1-10(17-14(20)16-8-4-7-13(18)19)11-5-3-6-12(9-11)23(21,22)15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyIBMNZXQSEPHVTI-UHFFFAOYSA-N
XLogP0.82
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.82
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-(2-methoxyethyl)-3-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]urea
CID 95186671
1-[(1S)-1-[3-(methylsulfamoyl)phenyl]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 95701553
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119316352
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
4-[1-(3-sulfamoylphenyl)ethylamino]butanoic acid
CID 60782795
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]butanamide;hydrochloride
CID 119771237
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951139
4-[1-(3-imidazol-1-ylphenyl)ethylcarbamoylamino]butanoic acid
CID 122004350
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
2-amino-2-methyl-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]propanamide;hydrochloride
CID 119316349
N-methyl-3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506750

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid (CID 122000391) is 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid is CNS(=O)(=O)c1cccc(C(C)NC(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid?
The InChIKey is IBMNZXQSEPHVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-10(17-14(20)16-8-4-7-13(18)19)11-5-3-6-12(9-11)23(21,22)15-2/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid?
4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid has a molecular weight of 343.41 g/mol, XLogP of 0.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methylsulfamoyl)phenyl]ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122000391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).