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

C12H16N2O5S — CID 101369255

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H16N2O5S/c15-11-7-3-1-5-9(11)13-20(18,19)12-8-4-2-6-10(12)14(16)17/h2,4,6,8-9,11,13,15H,1,3,5,7H2/t9-,11-/m0/s1
InChIKeyZNFYTOZEVJJZGI-ONGXEEELSA-N
MW300.34 g/mol
LogP1.18
Rot. Bonds4

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

N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide (PubChem CID 101369255) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
PubChem CID101369255
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C12H16N2O5S/c15-11-7-3-1-5-9(11)13-20(18,19)12-8-4-2-6-10(12)14(16)17/h2,4,6,8-9,11,13,15H,1,3,5,7H2/t9-,11-/m0/s1
InChIKeyZNFYTOZEVJJZGI-ONGXEEELSA-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-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
N-[(1R,2R)-2-hydroxycyclohexyl]naphthalene-1-sulfonamide
CID 104922343
N-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzenesulfonamide
CID 104953174
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228764
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
N-[(1R,2R)-2-hydroxycyclohexyl]-N-methyl-2-nitrobenzenesulfonamide
CID 19916369
N-(2-bromocyclohexyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 106441024

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide (CID 101369255) is N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZNFYTOZEVJJZGI-ONGXEEELSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-11-7-3-1-5-9(11)13-20(18,19)12-8-4-2-6-10(12)14(16)17/h2,4,6,8-9,11,13,15H,1,3,5,7H2/t9-,11-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-2-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,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 101369255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).