3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid

C11H12ClNO5S — CID 82890696

IUPAC3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)C(C)C(N)=O
InChIInChI=1S/C11H12ClNO5S/c1-5-8(11(15)16)3-7(12)4-9(5)19(17,18)6(2)10(13)14/h3-4,6H,1-2H3,(H2,13,14)(H,15,16)
InChIKeyUSHOIGGDBMFMPO-UHFFFAOYSA-N
MW305.74 g/mol
LogP0.99
Rot. Bonds4

About 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid

3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid (PubChem CID 82890696) has the molecular formula C11H12ClNO5S and a molecular weight of 305.74 g/mol. Its IUPAC name is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
PubChem CID82890696
Molecular FormulaC11H12ClNO5S
Molecular Weight305.74 g/mol
Exact Mass305.01
IUPAC Name3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)C(C)C(N)=O
InChIInChI=1S/C11H12ClNO5S/c1-5-8(11(15)16)3-7(12)4-9(5)19(17,18)6(2)10(13)14/h3-4,6H,1-2H3,(H2,13,14)(H,15,16)
InChIKeyUSHOIGGDBMFMPO-UHFFFAOYSA-N
XLogP0.99
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-amino-1-oxopropan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 43514550
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
5-chloro-2-methyl-3-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 82875153
5-chloro-2-methyl-3-(2-methylpropoxysulfamoyl)benzoic acid
CID 82890604
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,5-dichlorobenzoic acid
CID 43545481
5-chloro-3-(2,3-dihydroxypropylsulfonyl)-2-methylbenzoic acid
CID 82891231
3-but-3-enylsulfonyl-5-chloro-2-methylbenzoic acid
CID 82890388
3-(4-aminopiperidin-1-yl)sulfonyl-5-chloro-2-methylbenzoic acid
CID 82875851
5-chloro-2-methyl-3-pent-4-enylsulfonylbenzoic acid
CID 82891232
5-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-methylbenzoic acid
CID 114408252
5-chloro-2-methoxy-3-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43510582
5-chloro-2-methyl-3-(prop-2-ynylsulfamoyl)benzoic acid
CID 82883031

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The IUPAC name of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid (CID 82890696) is 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)C(C)C(N)=O.
What is the InChIKey of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
The InChIKey is USHOIGGDBMFMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO5S/c1-5-8(11(15)16)3-7(12)4-9(5)19(17,18)6(2)10(13)14/h3-4,6H,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid?
3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid has a molecular weight of 305.74 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxopropan-2-yl)sulfonyl-5-chloro-2-methylbenzoic acid is sourced from PubChem (CID 82890696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).