2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C25H33ClN2O3S — CID 132724120

IUPAC2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3S/c1-5-23(25(30)27-18(2)3)28(17-19-8-6-9-21(16-19)31-4)24(29)10-7-15-32-22-13-11-20(26)12-14-22/h6,8-9,11-14,16,18,23H,5,7,10,15,17H2,1-4H3,(H,27,30)
InChIKeyJZHYJFRSAGJWSQ-UHFFFAOYSA-N
MW477.07 g/mol
LogP5.55
Rot. Bonds12

About 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132724120) has the molecular formula C25H33ClN2O3S and a molecular weight of 477.07 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132724120
Molecular FormulaC25H33ClN2O3S
Molecular Weight477.07 g/mol
Exact Mass476.19
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C25H33ClN2O3S/c1-5-23(25(30)27-18(2)3)28(17-19-8-6-9-21(16-19)31-4)24(29)10-7-15-32-22-13-11-20(26)12-14-22/h6,8-9,11-14,16,18,23H,5,7,10,15,17H2,1-4H3,(H,27,30)
InChIKeyJZHYJFRSAGJWSQ-UHFFFAOYSA-N
XLogP5.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
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

4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132619748
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100743306
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600619
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132708466
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675923
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132720321
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676572
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132724120) is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is JZHYJFRSAGJWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O3S/c1-5-23(25(30)27-18(2)3)28(17-19-8-6-9-21(16-19)31-4)24(29)10-7-15-32-22-13-11-20(26)12-14-22/h6,8-9,11-14,16,18,23H,5,7,10,15,17H2,1-4H3,(H,27,30).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 477.07 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132724120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).