N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide

C23H29ClN2O2S — CID 132712333

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-5-20(22(28)25-23(2,3)4)26(15-17-11-13-18(24)14-12-17)21(27)16-29-19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,25,28)
InChIKeyBOPFOHRSDWPLEC-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.15
Rot. Bonds8

About N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide (PubChem CID 132712333) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
PubChem CID132712333
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-5-20(22(28)25-23(2,3)4)26(15-17-11-13-18(24)14-12-17)21(27)16-29-19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,25,28)
InChIKeyBOPFOHRSDWPLEC-UHFFFAOYSA-N
XLogP5.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[(4-methylphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132710666
2-[benzyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-propan-2-ylbutanamide
CID 132665991
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 132717843
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]butanamide
CID 100698809
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132616322
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132716009
(2S)-2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-propan-2-ylbutanamide
CID 100727213
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]butanamide
CID 132708889
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylbutanamide
CID 132618483

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide (CID 132712333) is N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
The InChIKey is BOPFOHRSDWPLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-5-20(22(28)25-23(2,3)4)26(15-17-11-13-18(24)14-12-17)21(27)16-29-19-9-7-6-8-10-19/h6-14,20H,5,15-16H2,1-4H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide has a molecular weight of 433.02 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide is sourced from PubChem (CID 132712333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).