N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide

C21H24N2O5S — CID 39025332

IUPACN-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-29(27,28)19-13-12-17(14-18(19)23(25)26)21(24)22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,20H,3,6-7,10-11H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyKDAVNGJZRHXRLS-HXUWFJFHSA-N
MW416.50 g/mol
LogP4.05
Rot. Bonds6

About N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide

N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide (PubChem CID 39025332) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
PubChem CID39025332
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-29(27,28)19-13-12-17(14-18(19)23(25)26)21(24)22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,20H,3,6-7,10-11H2,1H3,(H,22,24)/t20-/m1/s1
InChIKeyKDAVNGJZRHXRLS-HXUWFJFHSA-N
XLogP4.05
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.05
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

4-methylsulfonyl-3-nitro-N-(1-phenylethyl)benzamide
CID 112759832
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[cyclohexyl(phenyl)methyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 55690038
N-[(1S)-2-(1-methylbenzimidazol-2-yl)-1-phenylethyl]-4-methylsulfonyl-3-nitrobenzamide
CID 41171401
N-cyclopentyl-N-cyclopropyl-4-methylsulfonyl-3-nitrobenzamide
CID 71897771
N-[(R)-cyclopentyl(phenyl)methyl]-4-methoxybenzamide
CID 978301
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
4-bromo-N-[cyclopropyl(phenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 43037303
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
4-(2-chlorophenyl)sulfonyl-N-cyclohexyl-3-nitrobenzamide
CID 4105633
N-[cyclohexyl(phenyl)methyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55690040

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The IUPAC name of N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide (CID 39025332) is N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide.
What is the SMILES notation for N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The canonical SMILES for N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide is CS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
The InChIKey is KDAVNGJZRHXRLS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-29(27,28)19-13-12-17(14-18(19)23(25)26)21(24)22-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,12-14,16,20H,3,6-7,10-11H2,1H3,(H,22,24)/t20-/m1/s1.
What are the key properties of N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide?
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide has a molecular weight of 416.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide is sourced from PubChem (CID 39025332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).