2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide

C24H31ClN2O2S — CID 132716009

IUPAC2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H31ClN2O2S/c1-5-21(23(29)26-24(2,3)4)27(15-18-11-7-6-8-12-18)22(28)17-30-16-19-13-9-10-14-20(19)25/h6-14,21H,5,15-17H2,1-4H3,(H,26,29)
InChIKeyGMALWTLYVIZDSF-UHFFFAOYSA-N
MW447.04 g/mol
LogP5.30
Rot. Bonds9

About 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide

2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide (PubChem CID 132716009) has the molecular formula C24H31ClN2O2S and a molecular weight of 447.04 g/mol. Its IUPAC name is 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
PubChem CID132716009
Molecular FormulaC24H31ClN2O2S
Molecular Weight447.04 g/mol
Exact Mass446.18
IUPAC Name2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl
InChIInChI=1S/C24H31ClN2O2S/c1-5-21(23(29)26-24(2,3)4)27(15-18-11-7-6-8-12-18)22(28)17-30-16-19-13-9-10-14-20(19)25/h6-14,21H,5,15-17H2,1-4H3,(H,26,29)
InChIKeyGMALWTLYVIZDSF-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132719916
(2R)-2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100641231
2-[benzyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide
CID 132710535
N-tert-butyl-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132946917
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132945144
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725556
N-tert-butyl-2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132946130
2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132671059
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729890
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677923
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132708882

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide (CID 132716009) is 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
The InChIKey is GMALWTLYVIZDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O2S/c1-5-21(23(29)26-24(2,3)4)27(15-18-11-7-6-8-12-18)22(28)17-30-16-19-13-9-10-14-20(19)25/h6-14,21H,5,15-17H2,1-4H3,(H,26,29).
What are the key properties of 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide?
2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide has a molecular weight of 447.04 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132716009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).