N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C25H33ClN2O3S — CID 132724149

IUPACN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3S/c1-4-6-16-27-25(30)23(5-2)28(18-19-7-11-21(31-3)12-8-19)24(29)15-17-32-22-13-9-20(26)10-14-22/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30)
InChIKeyRXNDUCAXLFCVAG-UHFFFAOYSA-N
MW477.07 g/mol
LogP5.55
Rot. Bonds13

About N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132724149) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132724149
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC NameN-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3S/c1-4-6-16-27-25(30)23(5-2)28(18-19-7-11-21(31-3)12-8-19)24(29)15-17-32-22-13-9-20(26)10-14-22/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30)
InChIKeyRXNDUCAXLFCVAG-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.07
LogP ≤ 55.55
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-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]butanamide
CID 132725520
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100624891
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132720352
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132674681
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
(2S)-2-[(4-methoxyphenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propylbutanamide
CID 100613168
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523438
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100600689
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729875

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132724149) is N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is RXNDUCAXLFCVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-4-6-16-27-25(30)23(5-2)28(18-19-7-11-21(31-3)12-8-19)24(29)15-17-32-22-13-9-20(26)10-14-22/h7-14,23H,4-6,15-18H2,1-3H3,(H,27,30).
What are the key properties of N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 477.07 g/mol, XLogP of 5.55, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132724149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).