2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C27H26ClF3N2O3S — CID 78321490

IUPAC2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(C(C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N2O3S/c1-2-33(37(35,36)24-14-12-23(28)13-15-24)25(20-6-7-20)26(34)32-17-18-4-3-5-21(16-18)19-8-10-22(11-9-19)27(29,30)31/h3-5,8-16,20,25H,2,6-7,17H2,1H3,(H,32,34)
InChIKeyCQEMGDOWCUNNQM-UHFFFAOYSA-N
MW551.03 g/mol
LogP6.13
Rot. Bonds9

About 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 78321490) has the molecular formula C27H26ClF3N2O3S and a molecular weight of 551.03 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
PubChem CID78321490
Molecular FormulaC27H26ClF3N2O3S
Molecular Weight551.03 g/mol
Exact Mass550.13
IUPAC Name2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
SMILESCCN(C(C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H26ClF3N2O3S/c1-2-33(37(35,36)24-14-12-23(28)13-15-24)25(20-6-7-20)26(34)32-17-18-4-3-5-21(16-18)19-8-10-22(11-9-19)27(29,30)31/h3-5,8-16,20,25H,2,6-7,17H2,1H3,(H,32,34)
InChIKeyCQEMGDOWCUNNQM-UHFFFAOYSA-N
XLogP6.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)sulfonylethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]prop-2-enamide
CID 90384268
(2R)-2-[(4-fluorophenyl)sulfonylmethylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222646
2-[(4-fluorophenyl)sulfonylamino]-3-methoxy-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanamide
CID 118222699
(2S)-2-[(4-fluorophenyl)sulfanyl-methylamino]-3-methyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 134300329
2-bromo-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118222623
4-chloro-N-[1-oxo-1-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 42908391
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66832445
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546648
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546639
2-[N-(4-chlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-difluorophenyl)methyl]acetamide
CID 91800779
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 99864872
1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 90384135

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 78321490) is 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is CCN(C(C(=O)NCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)C1CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is CQEMGDOWCUNNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O3S/c1-2-33(37(35,36)24-14-12-23(28)13-15-24)25(20-6-7-20)26(34)32-17-18-4-3-5-21(16-18)19-8-10-22(11-9-19)27(29,30)31/h3-5,8-16,20,25H,2,6-7,17H2,1H3,(H,32,34).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?
2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 551.03 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-ethylamino]-2-cyclopropyl-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 78321490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).