3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

C12H16ClNO4S — CID 64700558

IUPAC3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-8-4-5-9(13)6-10(8)19(17,18)14-12(2,3)7-11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyUAYREYVFJFZJKS-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.18
Rot. Bonds5

About 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid

3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 64700558) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID64700558
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C12H16ClNO4S/c1-8-4-5-9(13)6-10(8)19(17,18)14-12(2,3)7-11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyUAYREYVFJFZJKS-UHFFFAOYSA-N
XLogP2.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
3-methyl-3-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 64671186
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265927
3-[(3,5-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 64699972
3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173227
3-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-3-methylbutanoic acid
CID 64701142
3-[(4-chloro-2-methylphenyl)sulfonylamino]-4,4-difluoro-3-methylbutanoic acid
CID 166288413
3-[(2-chloro-5-methoxyphenyl)sulfonylamino]-3-methylbutanoic acid
CID 138044228
2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
CID 115429946
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
N-(1-amino-2-methylpropan-2-yl)-4-chloro-2-methylbenzenesulfonamide
CID 63194541
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828649

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid (CID 64700558) is 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is Cc1ccc(Cl)cc1S(=O)(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is UAYREYVFJFZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8-4-5-9(13)6-10(8)19(17,18)14-12(2,3)7-11(15)16/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid?
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64700558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).