N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline

C21H27N3O4S — CID 133405074

IUPACN-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCN(c1ccc(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1)C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-23(18-6-4-3-5-7-18)19-11-8-16(9-12-19)15-22-17-10-13-20(24(25)26)21(14-17)29(2,27)28/h8-14,18,22H,3-7,15H2,1-2H3
InChIKeySCIHHPSLEICJGN-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.38
Rot. Bonds7

About N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline

N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133405074) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133405074
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline
SMILESCN(c1ccc(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1)C1CCCCC1
InChIInChI=1S/C21H27N3O4S/c1-23(18-6-4-3-5-7-18)19-11-8-16(9-12-19)15-22-17-10-13-20(24(25)26)21(14-17)29(2,27)28/h8-14,18,22H,3-7,15H2,1-2H3
InChIKeySCIHHPSLEICJGN-UHFFFAOYSA-N
XLogP4.38
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-2-(3-methylsulfonyl-4-nitroanilino)ethanol
CID 133401207
N-[(2-cyclobutyloxyphenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402069
N-[(4-bromo-3-fluorophenyl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133405162
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
N-cyclohexyl-3-(3-methylsulfonyl-4-nitroanilino)propanamide
CID 133400732
4-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-3-methylsulfonylaniline
CID 86785176
N-(2-ethylsulfanylcyclopentyl)-3-methylsulfonyl-4-nitroaniline
CID 133402836
3-methylsulfonyl-4-nitro-N-[(2-propan-2-yloxan-3-yl)methyl]aniline
CID 133412116
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-[(2-methyloxolan-2-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133412299
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623

Frequently Asked Questions

What is the IUPAC name of N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline (CID 133405074) is N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline is CN(c1ccc(CNc2ccc([N+](=O)[O-])c(S(C)(=O)=O)c2)cc1)C1CCCCC1.
What is the InChIKey of N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is SCIHHPSLEICJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-23(18-6-4-3-5-7-18)19-11-8-16(9-12-19)15-22-17-10-13-20(24(25)26)21(14-17)29(2,27)28/h8-14,18,22H,3-7,15H2,1-2H3.
What are the key properties of N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline?
N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 417.53 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133405074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).