3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

C11H14ClNO4S — CID 64642114

IUPAC3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyJWZWHPHXLRVZMC-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.88
Rot. Bonds5

About 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (PubChem CID 64642114) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
PubChem CID64642114
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Name3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyJWZWHPHXLRVZMC-UHFFFAOYSA-N
XLogP1.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
CID 63087477
3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64631157
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629899
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 63293665

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (CID 64642114) is 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is CC(CS(C)(=O)=O)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The InChIKey is JWZWHPHXLRVZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-7(6-18(2,16)17)13-10-4-3-8(11(14)15)5-9(10)12/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid has a molecular weight of 291.76 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 64642114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).