2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C30H32BrCl2N3O4S — CID 133251053

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1Br
InChIInChI=1S/C30H32BrCl2N3O4S/c1-41(39,40)36(27-14-8-7-13-25(27)31)20-29(37)35(19-22-15-16-23(32)18-26(22)33)28(17-21-9-3-2-4-10-21)30(38)34-24-11-5-6-12-24/h2-4,7-10,13-16,18,24,28H,5-6,11-12,17,19-20H2,1H3,(H,34,38)
InChIKeyNXTLSPWMHKACIK-UHFFFAOYSA-N
MW681.48 g/mol
LogP6.22
Rot. Bonds11

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133251053) has the molecular formula C30H32BrCl2N3O4S and a molecular weight of 681.48 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133251053
Molecular FormulaC30H32BrCl2N3O4S
Molecular Weight681.48 g/mol
Exact Mass679.07
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1Br
InChIInChI=1S/C30H32BrCl2N3O4S/c1-41(39,40)36(27-14-8-7-13-25(27)31)20-29(37)35(19-22-15-16-23(32)18-26(22)33)28(17-21-9-3-2-4-10-21)30(38)34-24-11-5-6-12-24/h2-4,7-10,13-16,18,24,28H,5-6,11-12,17,19-20H2,1H3,(H,34,38)
InChIKeyNXTLSPWMHKACIK-UHFFFAOYSA-N
XLogP6.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100530317
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529888
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251041
(2R)-N-cyclopentyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125084506
N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 133251181
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenylpropanamide
CID 125085356
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100530094
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100530711
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125086988
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100505940
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177692
(2S)-2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100573335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133251053) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccccc1Br.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is NXTLSPWMHKACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrCl2N3O4S/c1-41(39,40)36(27-14-8-7-13-25(27)31)20-29(37)35(19-22-15-16-23(32)18-26(22)33)28(17-21-9-3-2-4-10-21)30(38)34-24-11-5-6-12-24/h2-4,7-10,13-16,18,24,28H,5-6,11-12,17,19-20H2,1H3,(H,34,38).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 681.48 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).