2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

C30H31BrF3N3O4S — CID 133196220

IUPAC2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31BrF3N3O4S/c1-21(29(39)35-25-9-5-6-10-25)36(19-22-14-16-24(31)17-15-22)28(38)20-37(42(40,41)27-12-3-2-4-13-27)26-11-7-8-23(18-26)30(32,33)34/h2-4,7-8,11-18,21,25H,5-6,9-10,19-20H2,1H3,(H,35,39)
InChIKeyFKWVFOTUQRSPHC-UHFFFAOYSA-N
MW666.56 g/mol
LogP6.14
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196220) has the molecular formula C30H31BrF3N3O4S and a molecular weight of 666.56 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133196220
Molecular FormulaC30H31BrF3N3O4S
Molecular Weight666.56 g/mol
Exact Mass665.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H31BrF3N3O4S/c1-21(29(39)35-25-9-5-6-10-25)36(19-22-14-16-24(31)17-15-22)28(38)20-37(42(40,41)27-12-3-2-4-13-27)26-11-7-8-23(18-26)30(32,33)34/h2-4,7-8,11-18,21,25H,5-6,9-10,19-20H2,1H3,(H,35,39)
InChIKeyFKWVFOTUQRSPHC-UHFFFAOYSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524812
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 132638242
2-[(3-bromophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclohexylpropanamide
CID 133175022
2-[(4-chlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentylpropanamide
CID 132641640
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175293
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566386
(2R)-2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 125088044
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196205
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196232
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125057518
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133196220) is 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is FKWVFOTUQRSPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrF3N3O4S/c1-21(29(39)35-25-9-5-6-10-25)36(19-22-14-16-24(31)17-15-22)28(38)20-37(42(40,41)27-12-3-2-4-13-27)26-11-7-8-23(18-26)30(32,33)34/h2-4,7-8,11-18,21,25H,5-6,9-10,19-20H2,1H3,(H,35,39).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 666.56 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).