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

C21H27N3O5S — CID 46799901

IUPACN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-16-6-9-18(24(25)26)14-21(16)30(27,28)22-15-20(23-12-4-3-5-13-23)17-7-10-19(29-2)11-8-17/h6-11,14,20,22H,3-5,12-13,15H2,1-2H3
InChIKeyCKKKIBSLSKGFBW-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.42
Rot. Bonds8

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

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 46799901) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID46799901
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-16-6-9-18(24(25)26)14-21(16)30(27,28)22-15-20(23-12-4-3-5-13-23)17-7-10-19(29-2)11-8-17/h6-11,14,20,22H,3-5,12-13,15H2,1-2H3
InChIKeyCKKKIBSLSKGFBW-UHFFFAOYSA-N
XLogP3.42
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.42
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

2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,5-dimethylbenzenesulfonamide
CID 26942652
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 71685553
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,4-dimethylbenzenesulfonamide
CID 46799908
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-2-methyl-5-nitrobenzenesulfonamide
CID 92683906
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43957212
2-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169275
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923
4-cyano-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 51169277

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 46799901) is N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide is COc1ccc(C(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)N2CCCCC2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is CKKKIBSLSKGFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-16-6-9-18(24(25)26)14-21(16)30(27,28)22-15-20(23-12-4-3-5-13-23)17-7-10-19(29-2)11-8-17/h6-11,14,20,22H,3-5,12-13,15H2,1-2H3.
What are the key properties of N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 46799901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).