N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide

C20H28N2O3S — CID 90761516

IUPACN-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide
SMILESCN(C(=O)CC1CCC(CSc2ccc([N+](=O)[O-])cc2)CC1)C1CCC1
InChIInChI=1S/C20H28N2O3S/c1-21(17-3-2-4-17)20(23)13-15-5-7-16(8-6-15)14-26-19-11-9-18(10-12-19)22(24)25/h9-12,15-17H,2-8,13-14H2,1H3
InChIKeyAVKXFUQQSOMSMG-UHFFFAOYSA-N
MW376.52 g/mol
LogP4.89
Rot. Bonds7

About N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide

N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide (PubChem CID 90761516) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide
PubChem CID90761516
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide
SMILESCN(C(=O)CC1CCC(CSc2ccc([N+](=O)[O-])cc2)CC1)C1CCC1
InChIInChI=1S/C20H28N2O3S/c1-21(17-3-2-4-17)20(23)13-15-5-7-16(8-6-15)14-26-19-11-9-18(10-12-19)22(24)25/h9-12,15-17H,2-8,13-14H2,1H3
InChIKeyAVKXFUQQSOMSMG-UHFFFAOYSA-N
XLogP4.89
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
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

1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
N-cyclobutyl-N-methyl-2-[4-[[4-(2,2,2-trifluoroethylsulfonylamino)phenyl]sulfanylmethyl]cyclohexyl]acetamide
CID 90736648
N-cyclopropyl-N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 61488726
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
2-[cyclopropyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]propanoic acid
CID 119202171
2-cyclobutyl-N-[4-(2-hydroxyethyl)cyclohexyl]-N-methylacetamide
CID 116817264
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
N-(azepan-4-yl)-2-fluoro-N-methyl-4-nitrobenzamide
CID 104974655
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-tert-butylphenyl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4001346

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide?
The IUPAC name of N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide (CID 90761516) is N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide.
What is the SMILES notation for N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide?
The canonical SMILES for N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide is CN(C(=O)CC1CCC(CSc2ccc([N+](=O)[O-])cc2)CC1)C1CCC1.
What is the InChIKey of N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide?
The InChIKey is AVKXFUQQSOMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-21(17-3-2-4-17)20(23)13-15-5-7-16(8-6-15)14-26-19-11-9-18(10-12-19)22(24)25/h9-12,15-17H,2-8,13-14H2,1H3.
What are the key properties of N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide?
N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide has a molecular weight of 376.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide is sourced from PubChem (CID 90761516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).