2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide

C21H27N3O6S — CID 46457579

IUPAC2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O6S/c1-29-18-9-6-16(7-10-18)19(23-12-4-3-5-13-23)15-22-31(27,28)21-14-17(24(25)26)8-11-20(21)30-2/h6-11,14,19,22H,3-5,12-13,15H2,1-2H3
InChIKeyNSCZTPCPSRJLBT-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.12
Rot. Bonds9

About 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide

2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide (PubChem CID 46457579) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
PubChem CID46457579
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O6S/c1-29-18-9-6-16(7-10-18)19(23-12-4-3-5-13-23)15-22-31(27,28)21-14-17(24(25)26)8-11-20(21)30-2/h6-11,14,19,22H,3-5,12-13,15H2,1-2H3
InChIKeyNSCZTPCPSRJLBT-UHFFFAOYSA-N
XLogP3.12
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 71685553
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908
2,5-dimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzenesulfonamide
CID 16933016
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide (CID 46457579) is 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide is COc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)N2CCCCC2)cc1.
What is the InChIKey of 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide?
The InChIKey is NSCZTPCPSRJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-29-18-9-6-16(7-10-18)19(23-12-4-3-5-13-23)15-22-31(27,28)21-14-17(24(25)26)8-11-20(21)30-2/h6-11,14,19,22H,3-5,12-13,15H2,1-2H3.
What are the key properties of 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide?
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 46457579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).