4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide

C19H22ClN3O5S — CID 55565133

IUPAC4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(C(CNS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C19H22ClN3O5S/c1-28-16-6-4-5-14(11-16)18(22-9-2-3-10-22)13-21-29(26,27)19-8-7-15(20)12-17(19)23(24)25/h4-8,11-12,18,21H,2-3,9-10,13H2,1H3
InChIKeyQQTKNHROWIJDHO-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.37
Rot. Bonds8

About 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide

4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide (PubChem CID 55565133) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
PubChem CID55565133
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(C(CNS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])N2CCCC2)c1
InChIInChI=1S/C19H22ClN3O5S/c1-28-16-6-4-5-14(11-16)18(22-9-2-3-10-22)13-21-29(26,27)19-8-7-15(20)12-17(19)23(24)25/h4-8,11-12,18,21H,2-3,9-10,13H2,1H3
InChIKeyQQTKNHROWIJDHO-UHFFFAOYSA-N
XLogP3.37
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.37
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

2,6-difluoro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 134017321
3-bromo-4-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55353294
3-chloro-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 31481673
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2,5-dimethoxybenzenesulfonamide
CID 55681910
2-methoxy-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5-nitrobenzenesulfonamide
CID 46457579
4-chloro-2-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 55689576
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923
3,4-diethoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55386939
5-methoxy-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzamide
CID 47879332
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481771
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 55352494
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 46799901

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide (CID 55565133) is 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide is COc1cccc(C(CNS(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])N2CCCC2)c1.
What is the InChIKey of 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide?
The InChIKey is QQTKNHROWIJDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-28-16-6-4-5-14(11-16)18(22-9-2-3-10-22)13-21-29(26,27)19-8-7-15(20)12-17(19)23(24)25/h4-8,11-12,18,21H,2-3,9-10,13H2,1H3.
What are the key properties of 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide?
4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide has a molecular weight of 439.92 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55565133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).