2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 106995714

IUPAC2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNC(C)C1
InChIInChI=1S/C13H19N3O4S/c1-9-8-11(6-7-14-9)15-21(19,20)13-5-3-4-12(10(13)2)16(17)18/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyOKNRATRWQDDADT-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.32
Rot. Bonds4

About 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide

2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (PubChem CID 106995714) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
PubChem CID106995714
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNC(C)C1
InChIInChI=1S/C13H19N3O4S/c1-9-8-11(6-7-14-9)15-21(19,20)13-5-3-4-12(10(13)2)16(17)18/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyOKNRATRWQDDADT-UHFFFAOYSA-N
XLogP1.32
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.32
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

2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 120585645
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700
4-chloro-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzamide;hydrochloride
CID 120602042
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
N-(2-methylpiperidin-4-yl)-2-methylsulfanylbenzenesulfonamide
CID 120713766
2-fluoro-6-methyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120713810

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide (CID 106995714) is 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NC1CCNC(C)C1.
What is the InChIKey of 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
The InChIKey is OKNRATRWQDDADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-9-8-11(6-7-14-9)15-21(19,20)13-5-3-4-12(10(13)2)16(17)18/h3-5,9,11,14-15H,6-8H2,1-2H3.
What are the key properties of 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide?
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106995714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).