N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide

C19H23N3O5S — CID 86966747

IUPACN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C19H23N3O5S/c1-14-16(22(23)24)9-5-11-19(14)28(25,26)20-15-7-6-12-21(13-15)17-8-3-4-10-18(17)27-2/h3-5,8-11,15,20H,6-7,12-13H2,1-2H3
InChIKeyQBTOJBNPLCURBQ-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.86
Rot. Bonds6

About N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide

N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 86966747) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
PubChem CID86966747
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C19H23N3O5S/c1-14-16(22(23)24)9-5-11-19(14)28(25,26)20-15-7-6-12-21(13-15)17-8-3-4-10-18(17)27-2/h3-5,8-11,15,20H,6-7,12-13H2,1-2H3
InChIKeyQBTOJBNPLCURBQ-UHFFFAOYSA-N
XLogP2.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
5-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylbenzenesulfonamide
CID 86966758
2,5-difluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966755
2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966763
2-methyl-3-nitro-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
CID 47064853
2-methyl-3-nitro-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716604
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 100640943
N-(3-aminocyclobutyl)-2-methyl-3-nitrobenzenesulfonamide
CID 43597771
1-(2-chlorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 86966765
N-(2-bromocyclohexyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106441017
[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
CID 99805645

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide (CID 86966747) is N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide is COc1ccccc1N1CCCC(NS(=O)(=O)c2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is QBTOJBNPLCURBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-14-16(22(23)24)9-5-11-19(14)28(25,26)20-15-7-6-12-21(13-15)17-8-3-4-10-18(17)27-2/h3-5,8-11,15,20H,6-7,12-13H2,1-2H3.
What are the key properties of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide?
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 86966747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).