N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide

C13H18N2O5S — CID 104922450

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18N2O5S/c16-13-4-2-1-3-12(13)14-21(19,20)9-10-5-7-11(8-6-10)15(17)18/h5-8,12-14,16H,1-4,9H2/t12-,13-/m1/s1
InChIKeyXADBLVHWSLCHON-CHWSQXEVSA-N
MW314.36 g/mol
LogP1.32
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide

N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 104922450) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID104922450
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18N2O5S/c16-13-4-2-1-3-12(13)14-21(19,20)9-10-5-7-11(8-6-10)15(17)18/h5-8,12-14,16H,1-4,9H2/t12-,13-/m1/s1
InChIKeyXADBLVHWSLCHON-CHWSQXEVSA-N
XLogP1.32
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.32
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-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
2-[2-(4-nitrophenyl)ethylamino]cyclohexan-1-ol
CID 61220239
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
1-N,2-N-bis[(4-nitrophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040612
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
1-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]methanesulfonamide
CID 107858977
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide (CID 104922450) is N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccc(CS(=O)(=O)N[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is XADBLVHWSLCHON-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-13-4-2-1-3-12(13)14-21(19,20)9-10-5-7-11(8-6-10)15(17)18/h5-8,12-14,16H,1-4,9H2/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 104922450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).