2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide

C14H21N3O4S — CID 119970420

IUPAC2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CCCNC1
InChIInChI=1S/C14H21N3O4S/c1-10-8-13(17(18)19)5-6-14(10)22(20,21)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3
InChIKeyRJQWTMMTWLIKNV-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.57
Rot. Bonds5

About 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide

2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide (PubChem CID 119970420) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
PubChem CID119970420
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CCCNC1
InChIInChI=1S/C14H21N3O4S/c1-10-8-13(17(18)19)5-6-14(10)22(20,21)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3
InChIKeyRJQWTMMTWLIKNV-UHFFFAOYSA-N
XLogP1.57
TPSA101.34 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 ≤ 51.57
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-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970419
2-chloro-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970329
4-cyano-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 103828937
4-methoxy-2-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 119970253
2-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62380980
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119474115
6-methyl-N-(1-piperidin-3-ylethyl)-1,3-benzodioxole-5-sulfonamide
CID 120874806
5-fluoro-2-methyl-N-(1-piperidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119970327
3-methyl-N-(1-piperidin-3-ylethyl)-4-propan-2-yloxybenzenesulfonamide
CID 119970212
N-(2-amino-1-cyclohexylethyl)-2-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119983831
2,3,4-trifluoro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 62045365
4-bromo-2-chloro-N-(1-piperidin-3-ylethyl)benzenesulfonamide
CID 62046207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide (CID 119970420) is 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(C)C1CCCNC1.
What is the InChIKey of 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
The InChIKey is RJQWTMMTWLIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10-8-13(17(18)19)5-6-14(10)22(20,21)16-11(2)12-4-3-7-15-9-12/h5-6,8,11-12,15-16H,3-4,7,9H2,1-2H3.
What are the key properties of 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide?
2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide has a molecular weight of 327.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-(1-piperidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119970420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).