(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

C30H33BrFN3O4S — CID 125050103

IUPAC(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H33BrFN3O4S/c1-21-7-17-28(18-8-21)40(38,39)35(27-15-11-24(31)12-16-27)20-29(36)34(19-23-9-13-25(32)14-10-23)22(2)30(37)33-26-5-3-4-6-26/h7-18,22,26H,3-6,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyCCZLCMHFDYURMW-JOCHJYFZSA-N
MW630.58 g/mol
LogP5.57
Rot. Bonds10

About (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125050103) has the molecular formula C30H33BrFN3O4S and a molecular weight of 630.58 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125050103
Molecular FormulaC30H33BrFN3O4S
Molecular Weight630.58 g/mol
Exact Mass629.14
IUPAC Name(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C30H33BrFN3O4S/c1-21-7-17-28(18-8-21)40(38,39)35(27-15-11-24(31)12-16-27)20-29(36)34(19-23-9-13-25(32)14-10-23)22(2)30(37)33-26-5-3-4-6-26/h7-18,22,26H,3-6,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1
InChIKeyCCZLCMHFDYURMW-JOCHJYFZSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132642653
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196225
(2R)-2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061520
2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175456
2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132629486
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060581
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568766
(2R)-N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061423
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
N-cyclopentyl-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132632167
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132637229

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125050103) is (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is CCZLCMHFDYURMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H33BrFN3O4S/c1-21-7-17-28(18-8-21)40(38,39)35(27-15-11-24(31)12-16-27)20-29(36)34(19-23-9-13-25(32)14-10-23)22(2)30(37)33-26-5-3-4-6-26/h7-18,22,26H,3-6,19-20H2,1-2H3,(H,33,37)/t22-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 630.58 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125050103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).