N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide

C19H23N3O5S — CID 86966778

IUPACN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H23N3O5S/c1-14-7-5-10-17(22(23)24)19(14)28(25,26)20-15-8-6-12-21(13-15)16-9-3-4-11-18(16)27-2/h3-5,7,9-11,15,20H,6,8,12-13H2,1-2H3
InChIKeyIIDBKAGMVCSFBA-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.86
Rot. Bonds6

About N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide

N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 86966778) 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-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID86966778
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCOc1ccccc1N1CCCC(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C19H23N3O5S/c1-14-7-5-10-17(22(23)24)19(14)28(25,26)20-15-8-6-12-21(13-15)16-9-3-4-11-18(16)27-2/h3-5,7,9-11,15,20H,6,8,12-13H2,1-2H3
InChIKeyIIDBKAGMVCSFBA-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-3-nitrobenzenesulfonamide
CID 86966747
N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
[2-[(3R)-3-methylpiperidin-1-yl]phenyl] 2-methyl-6-nitrobenzenesulfonate
CID 99805645
5-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methylbenzenesulfonamide
CID 86966758
N-[(3S)-1-(3-methyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 100640943
2,5-difluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966755
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
2-bromo-4-fluoro-N-[1-(2-methoxyphenyl)piperidin-3-yl]benzenesulfonamide
CID 86966763
1-(2-chlorophenyl)-N-[1-(2-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 86966765
N-(1-benzylpiperidin-3-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 55682147
N-[1-(2-methoxyphenyl)piperidin-3-yl]-3,4-dimethylbenzamide
CID 86965644
N-[1-(2-methoxyphenyl)piperidin-3-yl]-6-methylpyridin-2-amine
CID 133483342

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide (CID 86966778) is N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide is COc1ccccc1N1CCCC(NS(=O)(=O)c2c(C)cccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is IIDBKAGMVCSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-14-7-5-10-17(22(23)24)19(14)28(25,26)20-15-8-6-12-21(13-15)16-9-3-4-11-18(16)27-2/h3-5,7,9-11,15,20H,6,8,12-13H2,1-2H3.
What are the key properties of N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-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-6-nitrobenzenesulfonamide is sourced from PubChem (CID 86966778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).