4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide

C15H23N3O4S — CID 99586238

IUPAC4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12-3-4-14(11-15(12)18(19)20)23(21,22)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyXAJMQWALXKOWAX-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.91
Rot. Bonds6

About 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide

4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 99586238) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID99586238
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4S/c1-12-3-4-14(11-15(12)18(19)20)23(21,22)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyXAJMQWALXKOWAX-UHFFFAOYSA-N
XLogP1.91
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

4-amino-3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]benzenesulfonamide
CID 114514910
4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
N-[2-(1-methylpiperidin-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 56921270
4-amino-N-(2-cyclopentylethyl)-3-nitrobenzenesulfonamide
CID 60920840
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
N-[(3-hydroxycyclopentyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103270306
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide (CID 99586238) is 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is XAJMQWALXKOWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-12-3-4-14(11-15(12)18(19)20)23(21,22)16-8-5-13-6-9-17(2)10-7-13/h3-4,11,13,16H,5-10H2,1-2H3.
What are the key properties of 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 99586238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).