N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride

C13H20ClN3O4S — CID 120726600

IUPACN-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-13(3-2-8-14-10)15-21(19,20)9-11-4-6-12(7-5-11)16(17)18;/h4-7,10,13-15H,2-3,8-9H2,1H3;1H
InChIKeyDFJHCOITJHSPND-UHFFFAOYSA-N
MW349.84 g/mol
LogP1.58
Rot. Bonds5

About N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride

N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride (PubChem CID 120726600) has the molecular formula C13H20ClN3O4S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
PubChem CID120726600
Molecular FormulaC13H20ClN3O4S
Molecular Weight349.84 g/mol
Exact Mass349.09
IUPAC NameN-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H19N3O4S.ClH/c1-10-13(3-2-8-14-10)15-21(19,20)9-11-4-6-12(7-5-11)16(17)18;/h4-7,10,13-15H,2-3,8-9H2,1H3;1H
InChIKeyDFJHCOITJHSPND-UHFFFAOYSA-N
XLogP1.58
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 51.58
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-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
N-[(1R,2R)-2-hydroxycyclohexyl]-1-(4-nitrophenyl)methanesulfonamide
CID 104922450
1-(4-nitrophenyl)-N-[(3R)-piperidin-3-yl]methanesulfonamide;hydrochloride
CID 120723708
1-(3-chloro-4-fluorophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide;hydrochloride
CID 120876608
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
N-[(2S,3R)-2-methylpyrrolidin-3-yl]-4-nitrobenzenesulfonamide
CID 165494158
N-(2-aminocyclopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43596906
1-(4-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide;hydrochloride
CID 119967259
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
N-(4-hydroxycyclohexyl)-1-(4-nitrophenyl)methanesulfonamide
CID 43419374
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride?
The IUPAC name of N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride (CID 120726600) is N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride?
The canonical SMILES for N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride?
The InChIKey is DFJHCOITJHSPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S.ClH/c1-10-13(3-2-8-14-10)15-21(19,20)9-11-4-6-12(7-5-11)16(17)18;/h4-7,10,13-15H,2-3,8-9H2,1H3;1H.
What are the key properties of N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride?
N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride has a molecular weight of 349.84 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpiperidin-3-yl)-1-(4-nitrophenyl)methanesulfonamide;hydrochloride is sourced from PubChem (CID 120726600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).