2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

C12H13Cl2NO5S — CID 43098910

IUPAC2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO5S/c1-21(19,20)3-2-10(12(17)18)15-11(16)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyIPBAJWZHLALTJN-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.61
Rot. Bonds6

About 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid

2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43098910) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43098910
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H13Cl2NO5S/c1-21(19,20)3-2-10(12(17)18)15-11(16)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18)
InChIKeyIPBAJWZHLALTJN-UHFFFAOYSA-N
XLogP1.61
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
(2R)-2-[[2-[(4-chlorobenzoyl)amino]-4-methylsulfonylbutanoyl]amino]propanoic acid
CID 119244235
4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
CID 43107275
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]pentanoic acid
CID 107564962
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
3,5-dichloro-N-(2-methylsulfonylethyl)benzamide
CID 47230479

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 43098910) is 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is IPBAJWZHLALTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-21(19,20)3-2-10(12(17)18)15-11(16)7-4-8(13)6-9(14)5-7/h4-6,10H,2-3H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 354.21 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43098910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).