N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide

C16H20N2O5S — CID 71897771

IUPACN-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5S/c1-24(22,23)15-9-6-11(10-14(15)18(20)21)16(19)17(13-7-8-13)12-4-2-3-5-12/h6,9-10,12-13H,2-5,7-8H2,1H3
InChIKeyUEGRPOQZCRAPIY-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.55
Rot. Bonds5

About N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide

N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 71897771) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
PubChem CID71897771
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC NameN-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5S/c1-24(22,23)15-9-6-11(10-14(15)18(20)21)16(19)17(13-7-8-13)12-4-2-3-5-12/h6,9-10,12-13H,2-5,7-8H2,1H3
InChIKeyUEGRPOQZCRAPIY-UHFFFAOYSA-N
XLogP2.55
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
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-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332
N-cyclohexyl-4-fluoro-3-nitro-N-propan-2-ylbenzamide
CID 58376199
N-[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]-N-methyl-4-methylsulfonyl-3-nitrobenzamide
CID 71719600
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfonyl-3-nitrobenzoic acid
CID 87995060
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
(2,4,6-trichlorophenyl) 4-methylsulfonyl-3-nitrobenzoate
CID 55335083
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide (CID 71897771) is N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is UEGRPOQZCRAPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-24(22,23)15-9-6-11(10-14(15)18(20)21)16(19)17(13-7-8-13)12-4-2-3-5-12/h6,9-10,12-13H,2-5,7-8H2,1H3.
What are the key properties of N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide?
N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 352.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 71897771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).