1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid

C21H19ClN2O6S3 — CID 59692299

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H19ClN2O6S3/c1-32(27,28)23-16-4-2-3-14(11-16)17-12-21(17,20(25)26)24-33(29,30)19-10-9-18(31-19)13-5-7-15(22)8-6-13/h2-11,17,23-24H,12H2,1H3,(H,25,26)
InChIKeyIQKMSLHKMWSIAN-UHFFFAOYSA-N
MW527.05 g/mol
LogP3.73
Rot. Bonds8

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692299) has the molecular formula C21H19ClN2O6S3 and a molecular weight of 527.05 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692299
Molecular FormulaC21H19ClN2O6S3
Molecular Weight527.05 g/mol
Exact Mass526.01
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C21H19ClN2O6S3/c1-32(27,28)23-16-4-2-3-14(11-16)17-12-21(17,20(25)26)24-33(29,30)19-10-9-18(31-19)13-5-7-15(22)8-6-13/h2-11,17,23-24H,12H2,1H3,(H,25,26)
InChIKeyIQKMSLHKMWSIAN-UHFFFAOYSA-N
XLogP3.73
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid (CID 59692299) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid is CS(=O)(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is IQKMSLHKMWSIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S3/c1-32(27,28)23-16-4-2-3-14(11-16)17-12-21(17,20(25)26)24-33(29,30)19-10-9-18(31-19)13-5-7-15(22)8-6-13/h2-11,17,23-24H,12H2,1H3,(H,25,26).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 527.05 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(methanesulfonamido)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).