1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

C25H25ClN2O6S2 — CID 11226613

IUPAC1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)NCCN(C1(C(=O)O)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S2/c1-35(31,32)27-15-16-28(25(24(29)30)17-23(25)20-5-3-2-4-6-20)36(33,34)22-13-9-19(10-14-22)18-7-11-21(26)12-8-18/h2-14,23,27H,15-17H2,1H3,(H,29,30)
InChIKeyFCVDANGUNGKMOT-UHFFFAOYSA-N
MW549.07 g/mol
LogP3.56
Rot. Bonds10

About 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid

1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 11226613) has the molecular formula C25H25ClN2O6S2 and a molecular weight of 549.07 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID11226613
Molecular FormulaC25H25ClN2O6S2
Molecular Weight549.07 g/mol
Exact Mass548.08
IUPAC Name1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)NCCN(C1(C(=O)O)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H25ClN2O6S2/c1-35(31,32)27-15-16-28(25(24(29)30)17-23(25)20-5-3-2-4-6-20)36(33,34)22-13-9-19(10-14-22)18-7-11-21(26)12-8-18/h2-14,23,27H,15-17H2,1H3,(H,29,30)
InChIKeyFCVDANGUNGKMOT-UHFFFAOYSA-N
XLogP3.56
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.07
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817584
1-[benzyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817586
1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 162313561
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-[4-(methylcarbamoyl)pyrazol-1-yl]ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817519
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 25070994
trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(4-methoxycarbonylimidazol-1-yl)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid;hydrochloride
CID 46882593
trans-(1R,2S)-1-[2-(3-carbamoyl-4-methylpyrazol-1-yl)ethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 69234965
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 25070995
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid
CID 59817578
trans-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 25256845
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 69231028
formonitrile;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-phenylcyclopropane-1-carboxylate;methyl 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-ethylamino]-2-phenylcyclopropane-1-carboxylate
CID 158440744

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid (CID 11226613) is 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is CS(=O)(=O)NCCN(C1(C(=O)O)CC1c1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is FCVDANGUNGKMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O6S2/c1-35(31,32)27-15-16-28(25(24(29)30)17-23(25)20-5-3-2-4-6-20)36(33,34)22-13-9-19(10-14-22)18-7-11-21(26)12-8-18/h2-14,23,27H,15-17H2,1H3,(H,29,30).
What are the key properties of 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid?
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 549.07 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).