2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

C21H24ClN3O4S — CID 132674876

IUPAC2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24ClN3O4S/c1-3-19(21(27)23-2)24(12-16-6-4-5-7-18(16)22)20(26)14-30-13-15-8-10-17(11-9-15)25(28)29/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyHIOTYAGIJHSFBT-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.03
Rot. Bonds10

About 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (PubChem CID 132674876) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
PubChem CID132674876
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24ClN3O4S/c1-3-19(21(27)23-2)24(12-16-6-4-5-7-18(16)22)20(26)14-30-13-15-8-10-17(11-9-15)25(28)29/h4-11,19H,3,12-14H2,1-2H3,(H,23,27)
InChIKeyHIOTYAGIJHSFBT-UHFFFAOYSA-N
XLogP4.03
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132945144
2-[(4-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676544
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654842
(2R)-N-[(2S)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100654854
2-[(3,4-dichlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 132681913
2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132725421
N-cyclopentyl-2-[(2-methylphenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132617272
(2S)-2-[benzyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641456
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 100688640
N-butyl-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132725509
(2S)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564312
(2R)-2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564301

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (CID 132674876) is 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The InChIKey is HIOTYAGIJHSFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-3-19(21(27)23-2)24(12-16-6-4-5-7-18(16)22)20(26)14-30-13-15-8-10-17(11-9-15)25(28)29/h4-11,19H,3,12-14H2,1-2H3,(H,23,27).
What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide has a molecular weight of 449.96 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132674876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).