2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

C30H33BrFN3O4S — CID 133198559

IUPAC2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C30H33BrFN3O4S/c1-21-14-16-27(17-15-21)40(38,39)35(26-12-7-9-24(31)18-26)20-29(36)34(19-23-8-3-6-13-28(23)32)22(2)30(37)33-25-10-4-5-11-25/h3,6-9,12-18,22,25H,4-5,10-11,19-20H2,1-2H3,(H,33,37)
InChIKeyDELWJRCJEYNTTR-UHFFFAOYSA-N
MW630.58 g/mol
LogP5.57
Rot. Bonds10

About 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide

2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 133198559) has the molecular formula C30H33BrFN3O4S and a molecular weight of 630.58 g/mol. Its IUPAC name is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID133198559
Molecular FormulaC30H33BrFN3O4S
Molecular Weight630.58 g/mol
Exact Mass629.14
IUPAC Name2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCC2)c2cccc(Br)c2)cc1
InChIInChI=1S/C30H33BrFN3O4S/c1-21-14-16-27(17-15-21)40(38,39)35(26-12-7-9-24(31)18-26)20-29(36)34(19-23-8-3-6-13-28(23)32)22(2)30(37)33-25-10-4-5-11-25/h3,6-9,12-18,22,25H,4-5,10-11,19-20H2,1-2H3,(H,33,37)
InChIKeyDELWJRCJEYNTTR-UHFFFAOYSA-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

Analyze 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125085999
(2R)-N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125081836
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125097119
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133174710
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640202
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132636401
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566977
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057042
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133198630
(2R)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125090356
2-[(3-bromophenyl)methyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198875

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 133198559) is 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)C(C)C(=O)NC2CCCC2)c2cccc(Br)c2)cc1.
What is the InChIKey of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is DELWJRCJEYNTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrFN3O4S/c1-21-14-16-27(17-15-21)40(38,39)35(26-12-7-9-24(31)18-26)20-29(36)34(19-23-8-3-6-13-28(23)32)22(2)30(37)33-25-10-4-5-11-25/h3,6-9,12-18,22,25H,4-5,10-11,19-20H2,1-2H3,(H,33,37).
What are the key properties of 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide?
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-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 2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133198559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).