N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide

C19H23N3O5S — CID 90608973

IUPACN-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C2CCCN2CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-27-16-10-8-15(9-11-16)17-6-4-13-21(17)14-12-20-28(25,26)19-7-3-2-5-18(19)22(23)24/h2-3,5,7-11,17,20H,4,6,12-14H2,1H3
InChIKeyQKJRECYHAJZCRM-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.72
Rot. Bonds8

About N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide

N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide (PubChem CID 90608973) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
PubChem CID90608973
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC NameN-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C2CCCN2CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O5S/c1-27-16-10-8-15(9-11-16)17-6-4-13-21(17)14-12-20-28(25,26)19-7-3-2-5-18(19)22(23)24/h2-3,5,7-11,17,20H,4,6,12-14H2,1H3
InChIKeyQKJRECYHAJZCRM-UHFFFAOYSA-N
XLogP2.72
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.72
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-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 90608952
4-bromo-N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 90608958
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609012
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 42919758
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-phenoxypropanamide
CID 71801308
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide (CID 90608973) is N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide is COc1ccc(C2CCCN2CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is QKJRECYHAJZCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-27-16-10-8-15(9-11-16)17-6-4-13-21(17)14-12-20-28(25,26)19-7-3-2-5-18(19)22(23)24/h2-3,5,7-11,17,20H,4,6,12-14H2,1H3.
What are the key properties of N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide?
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 90608973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).