N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide

C14H20N2O5S — CID 14771311

IUPACN-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
SMILESC[C@H]1CCCC[C@H]1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-10-5-3-4-6-13(10)21-14-9-11(16(17)18)7-8-12(14)15-22(2,19)20/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m0/s1
InChIKeyNCBXWTIZBLOYBP-GXFFZTMASA-N
MW328.39 g/mol
LogP2.92
Rot. Bonds5

About N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide

N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide (PubChem CID 14771311) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
PubChem CID14771311
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC NameN-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
SMILESC[C@H]1CCCC[C@H]1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-10-5-3-4-6-13(10)21-14-9-11(16(17)18)7-8-12(14)15-22(2,19)20/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m0/s1
InChIKeyNCBXWTIZBLOYBP-GXFFZTMASA-N
XLogP2.92
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.92
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

sodium N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
CID 67863952
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
CID 158974603
N-(2-cyclohexyloxy-4-nitrophenyl)-1,1,1-trifluoromethanesulfonamide
CID 14771324
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
4-fluoro-2-(2-methylcyclohexyl)oxy-1-nitrobenzene
CID 67386160
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-5-nitrobenzenesulfonamide
CID 7798978
4-amino-N-methyl-3-(2-methylcyclohexyl)oxybenzenesulfonamide
CID 82901248
N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide
CID 19073292

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide (CID 14771311) is N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide is C[C@H]1CCCC[C@H]1Oc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide?
The InChIKey is NCBXWTIZBLOYBP-GXFFZTMASA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-10-5-3-4-6-13(10)21-14-9-11(16(17)18)7-8-12(14)15-22(2,19)20/h7-10,13,15H,3-6H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide?
N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide has a molecular weight of 328.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide is sourced from PubChem (CID 14771311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).