1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

C29H24ClNO4S — CID 59817586

IUPAC1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C29H24ClNO4S/c30-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36(34,35)31(20-21-7-3-1-4-8-21)29(28(32)33)19-27(29)24-9-5-2-6-10-24/h1-18,27H,19-20H2,(H,32,33)
InChIKeyCLRGRTPZDJAMAE-UHFFFAOYSA-N
MW518.03 g/mol
LogP6.21
Rot. Bonds8

About 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid

1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 59817586) has the molecular formula C29H24ClNO4S and a molecular weight of 518.03 g/mol. Its IUPAC name is 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID59817586
Molecular FormulaC29H24ClNO4S
Molecular Weight518.03 g/mol
Exact Mass517.11
IUPAC Name1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESO=C(O)C1(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1
InChIInChI=1S/C29H24ClNO4S/c30-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36(34,35)31(20-21-7-3-1-4-8-21)29(28(32)33)19-27(29)24-9-5-2-6-10-24/h1-18,27H,19-20H2,(H,32,33)
InChIKeyCLRGRTPZDJAMAE-UHFFFAOYSA-N
XLogP6.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.03
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 59817586) is 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is O=C(O)C1(N(Cc2ccccc2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is CLRGRTPZDJAMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO4S/c30-25-15-11-22(12-16-25)23-13-17-26(18-14-23)36(34,35)31(20-21-7-3-1-4-8-21)29(28(32)33)19-27(29)24-9-5-2-6-10-24/h1-18,27H,19-20H2,(H,32,33).
What are the key properties of 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid?
1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 518.03 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59817586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).