N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C23H29ClN2O3S — CID 132716534

IUPACN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-4-5-14-25-23(28)17(2)26(15-18-6-10-20(29-3)11-7-18)22(27)16-30-21-12-8-19(24)9-13-21/h6-13,17H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyVSVZDIHDZCSLNT-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.77
Rot. Bonds11

About N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132716534) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132716534
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC NameN-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O3S/c1-4-5-14-25-23(28)17(2)26(15-18-6-10-20(29-3)11-7-18)22(27)16-30-21-12-8-19(24)9-13-21/h6-13,17H,4-5,14-16H2,1-3H3,(H,25,28)
InChIKeyVSVZDIHDZCSLNT-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.77
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-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132720352
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132670367
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523438
2-[(4-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132674687
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132667059
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-butylpropanamide
CID 100565407
N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]propanamide
CID 132720298
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132716121
N-[(4-chlorophenyl)methyl]-N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]butanamide
CID 133149410
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132716534) is N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is VSVZDIHDZCSLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-4-5-14-25-23(28)17(2)26(15-18-6-10-20(29-3)11-7-18)22(27)16-30-21-12-8-19(24)9-13-21/h6-13,17H,4-5,14-16H2,1-3H3,(H,25,28).
What are the key properties of N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 449.02 g/mol, XLogP of 4.77, 11 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-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132716534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).