2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C36H38BrN3O4S — CID 133249534

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H38BrN3O4S/c1-27-11-10-16-32(23-27)40(45(43,44)33-17-6-3-7-18-33)26-35(41)39(25-29-19-21-30(37)22-20-29)34(24-28-12-4-2-5-13-28)36(42)38-31-14-8-9-15-31/h2-7,10-13,16-23,31,34H,8-9,14-15,24-26H2,1H3,(H,38,42)
InChIKeySFMOSOJZRMMVMJ-UHFFFAOYSA-N
MW688.69 g/mol
LogP6.65
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 133249534) has the molecular formula C36H38BrN3O4S and a molecular weight of 688.69 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID133249534
Molecular FormulaC36H38BrN3O4S
Molecular Weight688.69 g/mol
Exact Mass687.18
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C36H38BrN3O4S/c1-27-11-10-16-32(23-27)40(45(43,44)33-17-6-3-7-18-33)26-35(41)39(25-29-19-21-30(37)22-20-29)34(24-28-12-4-2-5-13-28)36(42)38-31-14-8-9-15-31/h2-7,10-13,16-23,31,34H,8-9,14-15,24-26H2,1H3,(H,38,42)
InChIKeySFMOSOJZRMMVMJ-UHFFFAOYSA-N
XLogP6.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125099832
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125086676
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586540
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635157
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125069320
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089796
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100524156
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-cyclohexyl-3-phenylpropanamide
CID 100572104
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125090952
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641461
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176263
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125088433

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 133249534) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is Cc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC2CCCC2)S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is SFMOSOJZRMMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrN3O4S/c1-27-11-10-16-32(23-27)40(45(43,44)33-17-6-3-7-18-33)26-35(41)39(25-29-19-21-30(37)22-20-29)34(24-28-12-4-2-5-13-28)36(42)38-31-14-8-9-15-31/h2-7,10-13,16-23,31,34H,8-9,14-15,24-26H2,1H3,(H,38,42).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 688.69 g/mol, XLogP of 6.65, 12 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-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 133249534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).