N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide

C19H24ClN3O5S — CID 16960227

IUPACN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)C(CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C19H24ClN3O5S/c1-4-22(5-2)18(15-8-6-7-9-16(15)20)13-21-29(26,27)14-10-11-19(28-3)17(12-14)23(24)25/h6-12,18,21H,4-5,13H2,1-3H3
InChIKeyCBHBAVJFOPFYOU-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.62
Rot. Bonds10

About N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 16960227) has the molecular formula C19H24ClN3O5S and a molecular weight of 441.94 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID16960227
Molecular FormulaC19H24ClN3O5S
Molecular Weight441.94 g/mol
Exact Mass441.11
IUPAC NameN-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCCN(CC)C(CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1Cl
InChIInChI=1S/C19H24ClN3O5S/c1-4-22(5-2)18(15-8-6-7-9-16(15)20)13-21-29(26,27)14-10-11-19(28-3)17(12-14)23(24)25/h6-12,18,21H,4-5,13H2,1-3H3
InChIKeyCBHBAVJFOPFYOU-UHFFFAOYSA-N
XLogP3.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.62
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-chlorophenyl)-2-(diethylamino)ethyl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 43062063
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 55511699
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
3-chloro-N-[2-(diethylamino)propyl]-4-methoxybenzenesulfonamide
CID 112502230
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3,4-dimethoxybenzenesulfonamide
CID 90623899
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-3-nitrobenzamide
CID 51109535
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 119976054
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
(2R)-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxybutane-2-sulfonamide
CID 97349330
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 16960227) is N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide is CCN(CC)C(CNS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is CBHBAVJFOPFYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O5S/c1-4-22(5-2)18(15-8-6-7-9-16(15)20)13-21-29(26,27)14-10-11-19(28-3)17(12-14)23(24)25/h6-12,18,21H,4-5,13H2,1-3H3.
What are the key properties of N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 16960227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).