5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

C27H25ClN2O11S2 — CID 20774933

IUPAC5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)C(=O)CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O11S2/c28-21-4-2-1-3-18(21)14-42(38,39)15-24(32)22(12-25(33)34)30-26(35)17-7-5-16(6-8-17)13-29-43(40,41)19-9-10-23(31)20(11-19)27(36)37/h1-11,22,29,31H,12-15H2,(H,30,35)(H,33,34)(H,36,37)
InChIKeyJGMCCTASIPDEDU-UHFFFAOYSA-N
MW653.09 g/mol
LogP1.98
Rot. Bonds14

About 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 20774933) has the molecular formula C27H25ClN2O11S2 and a molecular weight of 653.09 g/mol. Its IUPAC name is 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID20774933
Molecular FormulaC27H25ClN2O11S2
Molecular Weight653.09 g/mol
Exact Mass652.06
IUPAC Name5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)C(=O)CS(=O)(=O)Cc1ccccc1Cl
InChIInChI=1S/C27H25ClN2O11S2/c28-21-4-2-1-3-18(21)14-42(38,39)15-24(32)22(12-25(33)34)30-26(35)17-7-5-16(6-8-17)13-29-43(40,41)19-9-10-23(31)20(11-19)27(36)37/h1-11,22,29,31H,12-15H2,(H,30,35)(H,33,34)(H,36,37)
InChIKeyJGMCCTASIPDEDU-UHFFFAOYSA-N
XLogP1.98
TPSA221.31 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.09
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
5-[[4-[[1-carboxy-4-[(4-methylphenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774914
5-[[4-[[(2S)-4-[(4-tert-butylphenyl)methylsulfanyl]-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073798
2-hydroxy-5-[[4-[[(2S)-1-hydroxy-4-oxopentan-2-yl]carbamoyl]phenyl]methylsulfamoyl]benzoic acid
CID 59073840
5-[[4-[2-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 90814128
5-[(2-chlorophenyl)methylsulfanyl]-3-[[5-[[(4-hydroxy-3-methylphenyl)sulfonylamino]methyl]thiophene-2-carbonyl]amino]-4-oxopentanoic acid
CID 10232330
5-[[4-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-3-methylphenyl]methylsulfamoyl]-2-hydroxybenzoic acid;4-ethyl-2-methylbenzoic acid
CID 91257697
4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide
CID 59073812
(3,4-dichlorophenyl)methyl 5-(benzylsulfamoyl)-2-hydroxybenzoate
CID 25036938
4-(benzylsulfamoyl)-2-carboxyphenolate
CID 54712789
2-chloro-5-[(2-fluorophenyl)methylsulfamoyl]benzoic acid
CID 45411146
5-(2-aminoethylsulfamoyl)-2-hydroxybenzoic acid
CID 61403327

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 20774933) is 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C(O)CC(NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1)C(=O)CS(=O)(=O)Cc1ccccc1Cl.
What is the InChIKey of 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is JGMCCTASIPDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O11S2/c28-21-4-2-1-3-18(21)14-42(38,39)15-24(32)22(12-25(33)34)30-26(35)17-7-5-16(6-8-17)13-29-43(40,41)19-9-10-23(31)20(11-19)27(36)37/h1-11,22,29,31H,12-15H2,(H,30,35)(H,33,34)(H,36,37).
What are the key properties of 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 653.09 g/mol, XLogP of 1.98, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 20774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).