(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C14H19ClN2O5S2 — CID 41255711

IUPAC(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O5S2/c1-17(2)24(21,22)12-8-9(4-5-10(12)15)13(18)16-11(14(19)20)6-7-23-3/h4-5,8,11H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyXEGPEVFNSCOBGF-LLVKDONJSA-N
MW394.90 g/mol
LogP1.53
Rot. Bonds8

About (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 41255711) has the molecular formula C14H19ClN2O5S2 and a molecular weight of 394.90 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID41255711
Molecular FormulaC14H19ClN2O5S2
Molecular Weight394.90 g/mol
Exact Mass394.04
IUPAC Name(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C14H19ClN2O5S2/c1-17(2)24(21,22)12-8-9(4-5-10(12)15)13(18)16-11(14(19)20)6-7-23-3/h4-5,8,11H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-/m1/s1
InChIKeyXEGPEVFNSCOBGF-LLVKDONJSA-N
XLogP1.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
2-[(4-chloro-3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 43630484
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
4-chloro-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656563
(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 9326285
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
methyl (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 25484227
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
4-chloro-3-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568374
4-methylsulfanyl-2-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 16775958

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 41255711) is (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XEGPEVFNSCOBGF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19ClN2O5S2/c1-17(2)24(21,22)12-8-9(4-5-10(12)15)13(18)16-11(14(19)20)6-7-23-3/h4-5,8,11H,6-7H2,1-3H3,(H,16,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 394.90 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 41255711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).