N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide

C15H20N2O3S — CID 2078340

IUPACN-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c18-15(16-10-12-4-2-1-3-5-12)11-21-14-8-6-13(7-9-14)17(19)20/h6-9,12H,1-5,10-11H2,(H,16,18)
InChIKeyVWXQUPFCRZNOCW-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.38
Rot. Bonds6

About N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide

N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 2078340) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID2078340
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1
InChIInChI=1S/C15H20N2O3S/c18-15(16-10-12-4-2-1-3-5-12)11-21-14-8-6-13(7-9-14)17(19)20/h6-9,12H,1-5,10-11H2,(H,16,18)
InChIKeyVWXQUPFCRZNOCW-UHFFFAOYSA-N
XLogP3.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-allyl-2-({3-(benzylsulfonyl)-5-nitrophenyl}sulfanyl)acetamide
CID 1767537
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-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132297
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 24980097
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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide (CID 2078340) is N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is VWXQUPFCRZNOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-15(16-10-12-4-2-1-3-5-12)11-21-14-8-6-13(7-9-14)17(19)20/h6-9,12H,1-5,10-11H2,(H,16,18).
What are the key properties of N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide?
N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 308.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 2078340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).