N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

C14H21N3O4S — CID 119958870

IUPACN-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(N)CCCCC1
InChIInChI=1S/C14H21N3O4S/c1-11-5-6-12(17(18)19)9-13(11)22(20,21)16-10-14(15)7-3-2-4-8-14/h5-6,9,16H,2-4,7-8,10,15H2,1H3
InChIKeyISFNXCMWNPIDOT-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.84
Rot. Bonds5

About N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 119958870) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID119958870
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC NameN-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(N)CCCCC1
InChIInChI=1S/C14H21N3O4S/c1-11-5-6-12(17(18)19)9-13(11)22(20,21)16-10-14(15)7-3-2-4-8-14/h5-6,9,16H,2-4,7-8,10,15H2,1H3
InChIKeyISFNXCMWNPIDOT-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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-aminocyclohexyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119958724
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-methylbenzenesulfonamide;hydrochloride
CID 119958709
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 114749790
N-[1-(aminomethyl)cyclopentyl]-2-methyl-5-nitrobenzenesulfonamide
CID 63889192
N-[(1-aminocyclopropyl)methyl]-2-chloro-4-nitrobenzenesulfonamide
CID 171678631
2-methyl-5-nitro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 55873372
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
N-[(1-aminocycloheptyl)methyl]-3,4-dimethylbenzenesulfonamide
CID 43598256
N-[(1-aminocycloheptyl)methyl]-2-methylbenzenesulfonamide;hydrochloride
CID 119998536
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 119958870) is N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC1(N)CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ISFNXCMWNPIDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-11-5-6-12(17(18)19)9-13(11)22(20,21)16-10-14(15)7-3-2-4-8-14/h5-6,9,16H,2-4,7-8,10,15H2,1H3.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 119958870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).