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

C27H35ClN2O3S — CID 132619748

IUPAC2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O3S/c1-3-25(27(32)29-22-9-4-5-10-22)30(19-20-8-6-11-23(18-20)33-2)26(31)12-7-17-34-24-15-13-21(28)14-16-24/h6,8,11,13-16,18,22,25H,3-5,7,9-10,12,17,19H2,1-2H3,(H,29,32)
InChIKeyVFRNZMFPHIBJPV-UHFFFAOYSA-N
MW503.11 g/mol
LogP6.09
Rot. Bonds12

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

2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 132619748) has the molecular formula C27H35ClN2O3S and a molecular weight of 503.11 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID132619748
Molecular FormulaC27H35ClN2O3S
Molecular Weight503.11 g/mol
Exact Mass502.21
IUPAC Name2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C27H35ClN2O3S/c1-3-25(27(32)29-22-9-4-5-10-22)30(19-20-8-6-11-23(18-20)33-2)26(31)12-7-17-34-24-15-13-21(28)14-16-24/h6,8,11,13-16,18,22,25H,3-5,7,9-10,12,17,19H2,1-2H3,(H,29,32)
InChIKeyVFRNZMFPHIBJPV-UHFFFAOYSA-N
XLogP6.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.11
LogP ≤ 56.09
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

(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593638
(2S)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100588679
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100600689
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132724120
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133261291
N-tert-butyl-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132618120
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594584
2-[[2-(4-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132613717
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100593134
N-[(3-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 100553522
4-(4-chlorophenyl)sulfanyl-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132676345

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 132619748) is 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is VFRNZMFPHIBJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3S/c1-3-25(27(32)29-22-9-4-5-10-22)30(19-20-8-6-11-23(18-20)33-2)26(31)12-7-17-34-24-15-13-21(28)14-16-24/h6,8,11,13-16,18,22,25H,3-5,7,9-10,12,17,19H2,1-2H3,(H,29,32).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide?
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 503.11 g/mol, XLogP of 6.09, 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-cyclopentylbutanamide is sourced from PubChem (CID 132619748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).