(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

C29H33ClFN3O4S — CID 100559245

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-5-17-32-29(36)22(3)33(19-23-11-9-10-14-26(23)31)28(35)20-34(27-16-15-24(30)18-21(27)2)39(37,38)25-12-7-6-8-13-25/h6-16,18,22H,4-5,17,19-20H2,1-3H3,(H,32,36)/t22-/m0/s1
InChIKeyWQCTURDTPQLNDM-QFIPXVFZSA-N
MW574.12 g/mol
LogP5.32
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100559245) has the molecular formula C29H33ClFN3O4S and a molecular weight of 574.12 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100559245
Molecular FormulaC29H33ClFN3O4S
Molecular Weight574.12 g/mol
Exact Mass573.19
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClFN3O4S/c1-4-5-17-32-29(36)22(3)33(19-23-11-9-10-14-26(23)31)28(35)20-34(27-16-15-24(30)18-21(27)2)39(37,38)25-12-7-6-8-13-25/h6-16,18,22H,4-5,17,19-20H2,1-3H3,(H,32,36)/t22-/m0/s1
InChIKeyWQCTURDTPQLNDM-QFIPXVFZSA-N
XLogP5.32
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.12
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide 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

2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748392
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562303
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151589
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151493
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566379
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174693
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100625029
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133152789
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125110401
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-butyl-3-phenylpropanamide
CID 133152447
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643064

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (CID 100559245) is (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is WQCTURDTPQLNDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33ClFN3O4S/c1-4-5-17-32-29(36)22(3)33(19-23-11-9-10-14-26(23)31)28(35)20-34(27-16-15-24(30)18-21(27)2)39(37,38)25-12-7-6-8-13-25/h6-16,18,22H,4-5,17,19-20H2,1-3H3,(H,32,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 574.12 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100559245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).