N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide

C12H16N2O5S — CID 40617850

IUPACN-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C12H16N2O5S/c15-12-4-2-1-3-11(12)13-20(18,19)10-7-5-9(6-8-10)14(16)17/h5-8,11-13,15H,1-4H2/t11-,12+/m0/s1
InChIKeyNAKGLFQELTWAJZ-NWDGAFQWSA-N
MW300.34 g/mol
LogP1.18
Rot. Bonds4

About N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide

N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide (PubChem CID 40617850) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
PubChem CID40617850
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C12H16N2O5S/c15-12-4-2-1-3-11(12)13-20(18,19)10-7-5-9(6-8-10)14(16)17/h5-8,11-13,15H,1-4H2/t11-,12+/m0/s1
InChIKeyNAKGLFQELTWAJZ-NWDGAFQWSA-N
XLogP1.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
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-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
N-[(1R,2R)-2-aminocycloheptyl]-4-nitrobenzenesulfonamide
CID 86814144
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylsulfonylbenzenesulfonamide
CID 104953140
4-hydrazinyl-N-(2-hydroxycyclohexyl)benzenesulfonamide
CID 62360200
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
4-fluoro-N-[(1S,2S)-2-hydroxycyclopentyl]benzenesulfonamide
CID 40650403
4-(cyanomethyl)-N-[(1R,2R)-2-hydroxycyclohexyl]benzenesulfonamide
CID 104922414
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]thiourea
CID 59052887
N-[4-[[(1S,2S)-2-hydroxycyclohexyl]sulfamoyl]phenyl]acetamide
CID 27059218

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide (CID 40617850) is N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide?
The InChIKey is NAKGLFQELTWAJZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-12-4-2-1-3-11(12)13-20(18,19)10-7-5-9(6-8-10)14(16)17/h5-8,11-13,15H,1-4H2/t11-,12+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide?
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 40617850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).