N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide

C15H20N2O3S — CID 2078453

IUPACN-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O3S/c1-11-4-2-3-5-14(11)16-15(18)10-21-13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,2-5,10H2,1H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyWKMQHYZKULFPJS-FZMZJTMJSA-N
MW308.40 g/mol
LogP3.38
Rot. Bonds5

About N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide

N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 2078453) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID2078453
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O3S/c1-11-4-2-3-5-14(11)16-15(18)10-21-13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,2-5,10H2,1H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyWKMQHYZKULFPJS-FZMZJTMJSA-N
XLogP3.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 2078340
2-ethyl-N-{4-[(4-nitrophenyl)thio]phenyl}butanamide
CID 973308
3-(3-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2281810
N-[2-(4-Methyl-benzylsulfanyl)-ethyl]-2-(4-nitro-benzylsulfanyl)-acetamide
CID 2281832
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
N-{2-[(4-methylphenyl)thio]ethyl}-3-(4-nitrophenyl)acrylamide
CID 2284730
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011
2-(4-nitrophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 2518673
N-cyclopropyl-2-[(4-nitrobenzyl)thio]acetamide
CID 881735
N-cycloheptyl-2-[(4-nitrobenzyl)sulfanyl]acetamide
CID 2175028
3-(4-nitrophenyl)-N-[2-(phenylthio)ethyl]acrylamide
CID 2184138
N-[2-(benzylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2281960

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 2078453) is N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide is C[C@H]1CCCC[C@@H]1NC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is WKMQHYZKULFPJS-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-11-4-2-3-5-14(11)16-15(18)10-21-13-8-6-12(7-9-13)17(19)20/h6-9,11,14H,2-5,10H2,1H3,(H,16,18)/t11-,14-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 308.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 2078453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).