2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide

C15H23N3O4S — CID 119979216

IUPAC2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCC1CCCNC1
InChIInChI=1S/C15H23N3O4S/c1-11-8-14(18(19)20)9-12(2)15(11)23(21,22)17-7-5-13-4-3-6-16-10-13/h8-9,13,16-17H,3-7,10H2,1-2H3
InChIKeyYMADQOFAVZCHPY-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.88
Rot. Bonds6

About 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide

2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide (PubChem CID 119979216) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
PubChem CID119979216
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCC1CCCNC1
InChIInChI=1S/C15H23N3O4S/c1-11-8-14(18(19)20)9-12(2)15(11)23(21,22)17-7-5-13-4-3-6-16-10-13/h8-9,13,16-17H,3-7,10H2,1-2H3
InChIKeyYMADQOFAVZCHPY-UHFFFAOYSA-N
XLogP1.88
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.88
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-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248421
3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895182
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
2,3,5,6-tetramethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623439
3-(dimethylamino)-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979534
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 63629233
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102
3,5-dimethyl-N-(2-piperidin-3-ylethyl)-1H-pyrazole-4-sulfonamide
CID 60895350
2,5-dimethyl-3-methylsulfonyl-N-[2-[(3R)-piperidin-3-yl]ethyl]benzenesulfonamide
CID 124698243
5-chloro-4-methyl-N-(2-piperidin-3-ylethyl)thiophene-2-sulfonamide;hydrochloride
CID 120710051

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide (CID 119979216) is 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCC1CCCNC1.
What is the InChIKey of 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
The InChIKey is YMADQOFAVZCHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-11-8-14(18(19)20)9-12(2)15(11)23(21,22)17-7-5-13-4-3-6-16-10-13/h8-9,13,16-17H,3-7,10H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide?
2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119979216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).