3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid

C12H18N2O4S — CID 139490787

IUPAC3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CCNC(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-9-3-5-11(6-4-9)19(17,18)14-10(2)7-8-13-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16)
InChIKeyTZHVKRVTZPIJQA-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.32
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid

3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid (PubChem CID 139490787) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
PubChem CID139490787
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid
SMILESCc1ccc(S(=O)(=O)NC(C)CCNC(=O)O)cc1
InChIInChI=1S/C12H18N2O4S/c1-9-3-5-11(6-4-9)19(17,18)14-10(2)7-8-13-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16)
InChIKeyTZHVKRVTZPIJQA-UHFFFAOYSA-N
XLogP1.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-(5-bromopentan-2-yl)-4-methylbenzenesulfonamide
CID 114294982
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
N-[(2S)-hex-5-en-2-yl]-4-methylbenzenesulfonamide
CID 102308151
4-methyl-N-(1-sulfanylpropan-2-yl)benzenesulfonamide
CID 22711650
4-methyl-N-[(2S)-pent-4-yn-2-yl]benzenesulfonamide
CID 86604885
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
4-methyl-N-(4-oxo-5-phenylpentan-2-yl)benzenesulfonamide
CID 11301998
(4R)-4-amino-4-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 67626596
4-(pentan-2-ylsulfamoyl)benzoic acid
CID 18073108

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid (CID 139490787) is 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid is Cc1ccc(S(=O)(=O)NC(C)CCNC(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid?
The InChIKey is TZHVKRVTZPIJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9-3-5-11(6-4-9)19(17,18)14-10(2)7-8-13-12(15)16/h3-6,10,13-14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid?
3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid has a molecular weight of 286.35 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]butylcarbamic acid is sourced from PubChem (CID 139490787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).