N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide

C14H21N3O4S — CID 120607134

IUPACN-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-11-6-4-5-9-14(11,10-15)16-22(20,21)13-8-3-2-7-12(13)17(18)19/h2-3,7-8,11,16H,4-6,9-10,15H2,1H3
InChIKeyOYSJNRNVOOXUPZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.78
Rot. Bonds5

About N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide

N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide (PubChem CID 120607134) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
PubChem CID120607134
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
SMILESCC1CCCCC1(CN)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4S/c1-11-6-4-5-9-14(11,10-15)16-22(20,21)13-8-3-2-7-12(13)17(18)19/h2-3,7-8,11,16H,4-6,9-10,15H2,1H3
InChIKeyOYSJNRNVOOXUPZ-UHFFFAOYSA-N
XLogP1.78
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.78
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-[1-(aminomethyl)-2-methylcyclohexyl]-3-fluoro-2-nitrobenzenesulfonamide
CID 120607231
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 120607272
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-nitropyridin-2-amine
CID 115308946
methyl 3-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]-2-methylbenzoate
CID 120607450
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-ethylbenzenesulfonamide;hydrochloride
CID 120607414
N-[4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]naphthalen-1-yl]acetamide;hydrochloride
CID 120607255
4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]benzamide
CID 120607111
4-[[1-(aminomethyl)-2-methylcyclohexyl]sulfamoyl]-N-methylbenzamide
CID 120607207
N-[1-(aminomethyl)-2-methylcyclohexyl]-5-methylthiophene-2-sulfonamide;hydrochloride
CID 120607415
N-[1-(aminomethyl)-2-methylcyclohexyl]-3,4-dimethoxybenzenesulfonamide
CID 120607480
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-phenylpyrimidine-5-sulfonamide;hydrochloride
CID 120713581

Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide (CID 120607134) is N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide is CC1CCCCC1(CN)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide?
The InChIKey is OYSJNRNVOOXUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11-6-4-5-9-14(11,10-15)16-22(20,21)13-8-3-2-7-12(13)17(18)19/h2-3,7-8,11,16H,4-6,9-10,15H2,1H3.
What are the key properties of N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide?
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120607134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).