1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid

C30H25ClN2O6S — CID 59692999

IUPAC1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C30H25ClN2O6S/c31-24-13-9-21(10-14-24)22-11-15-26(16-12-22)40(37,38)33-30(28(34)35)18-27(30)23-7-4-8-25(17-23)32-29(36)39-19-20-5-2-1-3-6-20/h1-17,27,33H,18-19H2,(H,32,36)(H,34,35)
InChIKeyCQIULDVCTVYHOB-UHFFFAOYSA-N
MW577.06 g/mol
LogP6.04
Rot. Bonds9

About 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid

1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692999) has the molecular formula C30H25ClN2O6S and a molecular weight of 577.06 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692999
Molecular FormulaC30H25ClN2O6S
Molecular Weight577.06 g/mol
Exact Mass576.11
IUPAC Name1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C30H25ClN2O6S/c31-24-13-9-21(10-14-24)22-11-15-26(16-12-22)40(37,38)33-30(28(34)35)18-27(30)23-7-4-8-25(17-23)32-29(36)39-19-20-5-2-1-3-6-20/h1-17,27,33H,18-19H2,(H,32,36)(H,34,35)
InChIKeyCQIULDVCTVYHOB-UHFFFAOYSA-N
XLogP6.04
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid (CID 59692999) is 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CQIULDVCTVYHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN2O6S/c31-24-13-9-21(10-14-24)22-11-15-26(16-12-22)40(37,38)33-30(28(34)35)18-27(30)23-7-4-8-25(17-23)32-29(36)39-19-20-5-2-1-3-6-20/h1-17,27,33H,18-19H2,(H,32,36)(H,34,35).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 577.06 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).