N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide

C13H18N2O5S — CID 19916369

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-14(10-6-2-4-8-12(10)16)21(19,20)13-9-5-3-7-11(13)15(17)18/h3,5,7,9-10,12,16H,2,4,6,8H2,1H3/t10-,12-/m1/s1
InChIKeyYUDUTWSCOUELCR-ZYHUDNBSSA-N
MW314.36 g/mol
LogP1.52
Rot. Bonds4

About N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide

N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 19916369) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID19916369
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5S/c1-14(10-6-2-4-8-12(10)16)21(19,20)13-9-5-3-7-11(13)15(17)18/h3,5,7,9-10,12,16H,2,4,6,8H2,1H3/t10-,12-/m1/s1
InChIKeyYUDUTWSCOUELCR-ZYHUDNBSSA-N
XLogP1.52
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.52
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

N-methyl-N-[(1S,2S)-2-[methyl-(1-methylpiperidin-4-yl)amino]cyclohexyl]-2-nitrobenzenesulfonamide
CID 99816141
[methyl-(2-nitrophenyl)sulfonylamino] cyclopropanecarboxylate
CID 174859724
2,3-dichloro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
CID 102635648
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-nitrobenzenesulfonamide
CID 3633991
2,5-dichloro-N-[(1S,2R)-2-hydroxycyclohexyl]-N-methylbenzenesulfonamide
CID 98557309
N-[(1S,2S)-2-hydroxycyclohexyl]-N,2,5-trimethylbenzenesulfonamide
CID 95706282
4-bromo-2-fluoro-N-(2-hydroxycyclohexyl)-N-methylbenzenesulfonamide
CID 102635766
N-[(1R,2R)-2-hydroxycyclohexyl]-N,2-dimethyl-3-nitrobenzamide
CID 19061815
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide (CID 19916369) is N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide is CN([C@@H]1CCCC[C@H]1O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is YUDUTWSCOUELCR-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-14(10-6-2-4-8-12(10)16)21(19,20)13-9-5-3-7-11(13)15(17)18/h3,5,7,9-10,12,16H,2,4,6,8H2,1H3/t10-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19916369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).