2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide

C14H21N3O4S — CID 120726595

IUPAC2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCNC2C)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-7-12(17(18)19)8-14(10(9)2)22(20,21)16-13-5-4-6-15-11(13)3/h7-8,11,13,15-16H,4-6H2,1-3H3
InChIKeyJMOGBSKPVWEKDM-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.63
Rot. Bonds4

About 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide

2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide (PubChem CID 120726595) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
PubChem CID120726595
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCNC2C)c1C
InChIInChI=1S/C14H21N3O4S/c1-9-7-12(17(18)19)8-14(10(9)2)22(20,21)16-13-5-4-6-15-11(13)3/h7-8,11,13,15-16H,4-6H2,1-3H3
InChIKeyJMOGBSKPVWEKDM-UHFFFAOYSA-N
XLogP1.63
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.63
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-[2-(aminomethyl)cyclopentyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 119985933
2,3-dimethyl-5-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716707
2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 120726896
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
6-methyl-N-(2-methylpiperidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 120876654
3,5-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695181

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide (CID 120726595) is 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC2CCCNC2C)c1C.
What is the InChIKey of 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide?
The InChIKey is JMOGBSKPVWEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-9-7-12(17(18)19)8-14(10(9)2)22(20,21)16-13-5-4-6-15-11(13)3/h7-8,11,13,15-16H,4-6H2,1-3H3.
What are the key properties of 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide?
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120726595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).