N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide

C27H38N4O10S2 — CID 158974603

IUPACN-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
SMILESCN(c1ccc([N+](=O)[O-])cc1OC1CCCCC1)S(C)(=O)=O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIInChI=1S/C14H20N2O5S.C13H18N2O5S/c1-15(22(2,19)20)13-9-8-11(16(17)18)10-14(13)21-12-6-4-3-5-7-12;1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h8-10,12H,3-7H2,1-2H3;7-9,11,14H,2-6H2,1H3
InChIKeyJOFQAUWFVMAEFA-UHFFFAOYSA-N
MW642.75 g/mol
LogP5.38
Rot. Bonds10

About N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide

N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide (PubChem CID 158974603) has the molecular formula C27H38N4O10S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
PubChem CID158974603
Molecular FormulaC27H38N4O10S2
Molecular Weight642.75 g/mol
Exact Mass642.20
IUPAC NameN-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide
SMILESCN(c1ccc([N+](=O)[O-])cc1OC1CCCCC1)S(C)(=O)=O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIInChI=1S/C14H20N2O5S.C13H18N2O5S/c1-15(22(2,19)20)13-9-8-11(16(17)18)10-14(13)21-12-6-4-3-5-7-12;1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h8-10,12H,3-7H2,1-2H3;7-9,11,14H,2-6H2,1H3
InChIKeyJOFQAUWFVMAEFA-UHFFFAOYSA-N
XLogP5.38
TPSA188.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1,1,1-trifluoromethanesulfonamide
CID 14771324
N-[2-[(1R,2S)-2-methylcyclohexyl]oxy-4-nitrophenyl]methanesulfonamide
CID 14771311
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
N-(2-cyclohexyloxy-4-nitrophenyl)-4-(dimethylamino)benzamide
CID 141225851
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
N-(2-cyclohexyloxy-4-nitrophenyl)-4-propan-2-yloxybenzamide
CID 141225866
N-[4-cyclohexyloxy-5-(methanesulfonamido)-2-nitrophenyl]butanamide
CID 15233441
2-cyclohexyloxy-5-nitrobenzonitrile
CID 22227856

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide (CID 158974603) is N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide is CN(c1ccc([N+](=O)[O-])cc1OC1CCCCC1)S(C)(=O)=O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1.
What is the InChIKey of N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide?
The InChIKey is JOFQAUWFVMAEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S.C13H18N2O5S/c1-15(22(2,19)20)13-9-8-11(16(17)18)10-14(13)21-12-6-4-3-5-7-12;1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h8-10,12H,3-7H2,1-2H3;7-9,11,14H,2-6H2,1H3.
What are the key properties of N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide?
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide has a molecular weight of 642.75 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide;N-(2-cyclohexyloxy-4-nitrophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 158974603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).