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

C17H20ClN3O5S — CID 55511699

IUPACN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20ClN3O5S/c1-20(2)16(13-6-4-5-7-14(13)18)11-19-27(24,25)17-9-8-12(26-3)10-15(17)21(22)23/h4-10,16,19H,11H2,1-3H3
InChIKeyAWZJPLHGVZGKAV-UHFFFAOYSA-N
MW413.88 g/mol
LogP2.84
Rot. Bonds8

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

N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 55511699) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID55511699
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC NameN-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20ClN3O5S/c1-20(2)16(13-6-4-5-7-14(13)18)11-19-27(24,25)17-9-8-12(26-3)10-15(17)21(22)23/h4-10,16,19H,11H2,1-3H3
InChIKeyAWZJPLHGVZGKAV-UHFFFAOYSA-N
XLogP2.84
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 52.84
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

4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 16960227
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
2-chloro-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 55598328
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
4-methoxy-N-[1-(2-methylphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 51330818
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 51330572
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
2-[(4-methoxy-2-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60713550
4-chloro-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-nitrobenzenesulfonamide
CID 55565133

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 55511699) is N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is AWZJPLHGVZGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-20(2)16(13-6-4-5-7-14(13)18)11-19-27(24,25)17-9-8-12(26-3)10-15(17)21(22)23/h4-10,16,19H,11H2,1-3H3.
What are the key properties of N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 413.88 g/mol, XLogP of 2.84, 8 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-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55511699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).