N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline

C19H22N2O4S — CID 133302506

IUPACN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1Nc1cccc(CS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C19H22N2O4S/c22-21(23)19-12-5-4-11-18(19)20-16-8-6-7-15(13-16)14-26(24,25)17-9-2-1-3-10-17/h4-8,11-13,17,20H,1-3,9-10,14H2
InChIKeyLKXAWYFEMRFONX-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.59
Rot. Bonds6

About N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline

N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline (PubChem CID 133302506) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline
PubChem CID133302506
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1Nc1cccc(CS(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C19H22N2O4S/c22-21(23)19-12-5-4-11-18(19)20-16-8-6-7-15(13-16)14-26(24,25)17-9-2-1-3-10-17/h4-8,11-13,17,20H,1-3,9-10,14H2
InChIKeyLKXAWYFEMRFONX-UHFFFAOYSA-N
XLogP4.59
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.59
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

N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-fluoro-4-nitroaniline
CID 133302528
[3-(2-nitroanilino)phenyl]methylcarbamic acid
CID 70031184
1-amino-N-[3-(cyclohexylsulfonylmethyl)phenyl]cyclopropane-1-carboxamide
CID 119784532
1-[3-(cyclohexylsulfonylmethyl)phenyl]-3-pyridin-3-ylurea
CID 146087942
N-cyclopropyl-4-(2-nitroanilino)benzenesulfonamide
CID 118007792
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768
3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzenesulfonamide
CID 133347698
N-[3-(cyclohexylsulfonylmethyl)phenyl]-5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133302505
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
4-(3-cyclopentyloxyanilino)-3-nitrobenzenesulfonamide
CID 55680633
3-[(1-methylpyrrolidin-2-yl)methyl]-N-(2-nitrophenyl)-1H-indol-5-amine
CID 54387087
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline?
The IUPAC name of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline (CID 133302506) is N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline.
What is the SMILES notation for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline?
The canonical SMILES for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1Nc1cccc(CS(=O)(=O)C2CCCCC2)c1.
What is the InChIKey of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline?
The InChIKey is LKXAWYFEMRFONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-21(23)19-12-5-4-11-18(19)20-16-8-6-7-15(13-16)14-26(24,25)17-9-2-1-3-10-17/h4-8,11-13,17,20H,1-3,9-10,14H2.
What are the key properties of N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline?
N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline has a molecular weight of 374.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclohexylsulfonylmethyl)phenyl]-2-nitroaniline is sourced from PubChem (CID 133302506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).