2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

C23H29ClN2O2S — CID 132712284

IUPAC2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-19-10-12-21(24)13-11-19)22(27)16-29-15-20-8-6-5-7-9-20/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyWSCPQDISVAYRFR-UHFFFAOYSA-N
MW433.02 g/mol
LogP4.91
Rot. Bonds10

About 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide

2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (PubChem CID 132712284) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
PubChem CID132712284
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1
InChIInChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-19-10-12-21(24)13-11-19)22(27)16-29-15-20-8-6-5-7-9-20/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28)
InChIKeyWSCPQDISVAYRFR-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100565034
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132728798
(2S)-2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100523020
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-ylpropanamide
CID 132721655
(2S)-2-[(2-benzylsulfanylacetyl)-[(3,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100584320
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100566268
(2R)-2-[(2-benzylsulfanylacetyl)-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100550490
(2R)-2-[(2-benzylsulfanylacetyl)-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576177
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 100559267
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476
2-[benzyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132669802

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide (CID 132712284) is 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccccc1.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
The InChIKey is WSCPQDISVAYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-4-17(2)25-23(28)18(3)26(14-19-10-12-21(24)13-11-19)22(27)16-29-15-20-8-6-5-7-9-20/h5-13,17-18H,4,14-16H2,1-3H3,(H,25,28).
What are the key properties of 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide?
2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide has a molecular weight of 433.02 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132712284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).