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

C24H31ClN2O3S — CID 132720364

IUPACN-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(16-18-6-10-20(30-5)11-7-18)22(28)14-15-31-21-12-8-19(25)9-13-21/h6-13,17H,14-16H2,1-5H3,(H,26,29)
InChIKeyICUBQVQGHIGOLZ-UHFFFAOYSA-N
MW463.04 g/mol
LogP5.16
Rot. Bonds9

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

N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132720364) has the molecular formula C24H31ClN2O3S and a molecular weight of 463.04 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132720364
Molecular FormulaC24H31ClN2O3S
Molecular Weight463.04 g/mol
Exact Mass462.17
IUPAC NameN-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(16-18-6-10-20(30-5)11-7-18)22(28)14-15-31-21-12-8-19(25)9-13-21/h6-13,17H,14-16H2,1-5H3,(H,26,29)
InChIKeyICUBQVQGHIGOLZ-UHFFFAOYSA-N
XLogP5.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.04
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523438
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132719792
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 132717843
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methyl]butanamide
CID 100623031
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132670367
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132725554
N-tert-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132717320
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]propanamide
CID 132721746
N-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132724149
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132720364) is N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CCSc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is ICUBQVQGHIGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S/c1-17(23(29)26-24(2,3)4)27(16-18-6-10-20(30-5)11-7-18)22(28)14-15-31-21-12-8-19(25)9-13-21/h6-13,17H,14-16H2,1-5H3,(H,26,29).
What are the key properties of N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide?
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 463.04 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132720364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).