2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid

C24H22ClN3O7S — CID 142652246

IUPAC2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid
SMILESCOc1ccc(S(=O)(=O)NC(=O)Nc2c(C(=O)O)ccc(Cl)c2Cc2ccccc2)cc1NC(C)=O
InChIInChI=1S/C24H22ClN3O7S/c1-14(29)26-20-13-16(8-11-21(20)35-2)36(33,34)28-24(32)27-22-17(23(30)31)9-10-19(25)18(22)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyRHFPRHRRMONFBR-UHFFFAOYSA-N
MW531.97 g/mol
LogP4.11
Rot. Bonds8

About 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid

2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid (PubChem CID 142652246) has the molecular formula C24H22ClN3O7S and a molecular weight of 531.97 g/mol. Its IUPAC name is 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid.

Molecular Properties

Compound Name2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid
PubChem CID142652246
Molecular FormulaC24H22ClN3O7S
Molecular Weight531.97 g/mol
Exact Mass531.09
IUPAC Name2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid
SMILESCOc1ccc(S(=O)(=O)NC(=O)Nc2c(C(=O)O)ccc(Cl)c2Cc2ccccc2)cc1NC(C)=O
InChIInChI=1S/C24H22ClN3O7S/c1-14(29)26-20-13-16(8-11-21(20)35-2)36(33,34)28-24(32)27-22-17(23(30)31)9-10-19(25)18(22)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32)
InChIKeyRHFPRHRRMONFBR-UHFFFAOYSA-N
XLogP4.11
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.97
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid?
The IUPAC name of 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid (CID 142652246) is 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid.
What is the SMILES notation for 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid?
The canonical SMILES for 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid is COc1ccc(S(=O)(=O)NC(=O)Nc2c(C(=O)O)ccc(Cl)c2Cc2ccccc2)cc1NC(C)=O.
What is the InChIKey of 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid?
The InChIKey is RHFPRHRRMONFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O7S/c1-14(29)26-20-13-16(8-11-21(20)35-2)36(33,34)28-24(32)27-22-17(23(30)31)9-10-19(25)18(22)12-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,26,29)(H,30,31)(H2,27,28,32).
What are the key properties of 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid?
2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid has a molecular weight of 531.97 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-4-methoxyphenyl)sulfonylcarbamoylamino]-3-benzyl-4-chlorobenzoic acid is sourced from PubChem (CID 142652246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).