4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid

C12H16ClNO4S — CID 22621087

IUPAC4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
SMILESCC(C)CN(c1cc(Cl)ccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-14(19(3,17)18)11-6-9(13)4-5-10(11)12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyZPNJTSXQOSGZRV-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.46
Rot. Bonds5

About 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid

4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid (PubChem CID 22621087) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
PubChem CID22621087
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid
SMILESCC(C)CN(c1cc(Cl)ccc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H16ClNO4S/c1-8(2)7-14(19(3,17)18)11-6-9(13)4-5-10(11)12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyZPNJTSXQOSGZRV-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
2-[bis(3-methylbutyl)amino]-4-chlorobenzoic acid
CID 107870293
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
4-chloro-2-(dipropylamino)benzoic acid
CID 63515020
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
N-butan-2-yl-2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 2889765
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
4-chloro-2-[furan-2-ylmethyl(sulfamoyl)amino]benzoic acid
CID 154138860
4-chloro-2-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 61194941
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid (CID 22621087) is 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid is CC(C)CN(c1cc(Cl)ccc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid?
The InChIKey is ZPNJTSXQOSGZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(2)7-14(19(3,17)18)11-6-9(13)4-5-10(11)12(15)16/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid?
4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methylpropyl(methylsulfonyl)amino]benzoic acid is sourced from PubChem (CID 22621087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).