N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide

C13H18N2O5S — CID 43419374

IUPACN-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCC(O)CC2)cc1
InChIInChI=1S/C13H18N2O5S/c16-13-7-3-11(4-8-13)14-21(19,20)9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2
InChIKeyPHNRBUSWUSKTHL-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.32
Rot. Bonds5

About N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide

N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 43419374) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
PubChem CID43419374
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCC(O)CC2)cc1
InChIInChI=1S/C13H18N2O5S/c16-13-7-3-11(4-8-13)14-21(19,20)9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2
InChIKeyPHNRBUSWUSKTHL-UHFFFAOYSA-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-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
CID 120726600
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
CID 75451291
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
1-(4-cyanophenyl)-N-[4-(methylamino)cyclohexyl]methanesulfonamide
CID 79117976

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide (CID 43419374) is N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccc(CS(=O)(=O)NC2CCC(O)CC2)cc1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is PHNRBUSWUSKTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-13-7-3-11(4-8-13)14-21(19,20)9-10-1-5-12(6-2-10)15(17)18/h1-2,5-6,11,13-14,16H,3-4,7-9H2.
What are the key properties of N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide?
N-(4-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-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 43419374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).