N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C30H35ClFN3O4S — CID 132747891

IUPACN-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35ClFN3O4S/c1-4-6-19-33-30(37)28(5-2)34(20-23-9-13-25(32)14-10-23)29(36)21-35(26-15-11-24(31)12-16-26)40(38,39)27-17-7-22(3)8-18-27/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37)
InChIKeyJTWMYBBAXMIZFZ-UHFFFAOYSA-N
MW588.15 g/mol
LogP5.71
Rot. Bonds13

About N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132747891) has the molecular formula C30H35ClFN3O4S and a molecular weight of 588.15 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132747891
Molecular FormulaC30H35ClFN3O4S
Molecular Weight588.15 g/mol
Exact Mass587.20
IUPAC NameN-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H35ClFN3O4S/c1-4-6-19-33-30(37)28(5-2)34(20-23-9-13-25(32)14-10-23)29(36)21-35(26-15-11-24(31)12-16-26)40(38,39)27-17-7-22(3)8-18-27/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37)
InChIKeyJTWMYBBAXMIZFZ-UHFFFAOYSA-N
XLogP5.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.15
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132687349
2-[benzyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132743282
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635850
N-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132750980
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559980
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132746492
N-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132753639
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125106500
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125077793
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132743462
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132747895

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 132747891) is N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is JTWMYBBAXMIZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O4S/c1-4-6-19-33-30(37)28(5-2)34(20-23-9-13-25(32)14-10-23)29(36)21-35(26-15-11-24(31)12-16-26)40(38,39)27-17-7-22(3)8-18-27/h7-18,28H,4-6,19-21H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 588.15 g/mol, XLogP of 5.71, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132747891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).