trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid

C32H36ClF3N4O6S2 — CID 69234454

IUPACtrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(NCCN2CCCCC2)c1
InChIInChI=1S/C32H36ClF3N4O6S2/c33-26-11-7-23(8-12-26)24-9-13-28(14-10-24)47(43,44)40(20-16-38-48(45,46)32(34,35)36)31(30(41)42)22-29(31)25-5-4-6-27(21-25)37-15-19-39-17-2-1-3-18-39/h4-14,21,29,37-38H,1-3,15-20,22H2,(H,41,42)/t29-,31+/m0/s1
InChIKeyLVTWHVJQVCWRIB-IGYGKHONSA-N
MW729.24 g/mol
LogP5.35
Rot. Bonds14

About trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 69234454) has the molecular formula C32H36ClF3N4O6S2 and a molecular weight of 729.24 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID69234454
Molecular FormulaC32H36ClF3N4O6S2
Molecular Weight729.24 g/mol
Exact Mass728.17
IUPAC Nametrans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(NCCN2CCCCC2)c1
InChIInChI=1S/C32H36ClF3N4O6S2/c33-26-11-7-23(8-12-26)24-9-13-28(14-10-24)47(43,44)40(20-16-38-48(45,46)32(34,35)36)31(30(41)42)22-29(31)25-5-4-6-27(21-25)37-15-19-39-17-2-1-3-18-39/h4-14,21,29,37-38H,1-3,15-20,22H2,(H,41,42)/t29-,31+/m0/s1
InChIKeyLVTWHVJQVCWRIB-IGYGKHONSA-N
XLogP5.35
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[1-carboxy-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
CID 59817490
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 59817584
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(methanesulfonamido)ethyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 11226613
1-[2-[(1-carboxy-2-phenylcyclopropyl)-[4-(4-chlorophenyl)phenyl]sulfonylamino]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 162313561
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 69231028
1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(2H-tetrazol-5-ylamino)ethyl]amino]-2-(3-phenoxyphenyl)cyclopropane-1-carboxylic acid
CID 59817578
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 25070995
3-[[[(1R,2S)-1-carboxy-2-(3-phenoxyphenyl)cyclopropyl]-[4-(4-chlorophenyl)phenyl]sulfonylamino]methyl]benzoic acid
CID 25073462
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-(1S,2R)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-(2-purin-7-ylethyl)amino]-2-phenylcyclopropane-1-carboxylic acid
CID 25256845
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 69234454) is trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(N(CCNS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1cccc(NCCN2CCCCC2)c1.
What is the InChIKey of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is LVTWHVJQVCWRIB-IGYGKHONSA-N. The full InChI is InChI=1S/C32H36ClF3N4O6S2/c33-26-11-7-23(8-12-26)24-9-13-28(14-10-24)47(43,44)40(20-16-38-48(45,46)32(34,35)36)31(30(41)42)22-29(31)25-5-4-6-27(21-25)37-15-19-39-17-2-1-3-18-39/h4-14,21,29,37-38H,1-3,15-20,22H2,(H,41,42)/t29-,31+/m0/s1.
What are the key properties of trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 729.24 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[4-(4-chlorophenyl)phenyl]sulfonyl-[2-(trifluoromethylsulfonylamino)ethyl]amino]-2-[3-(2-piperidin-1-ylethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 69234454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).