4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

C17H21ClN4O4S — CID 9110117

IUPAC4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/t17-/m0/s1
InChIKeyUTSJXUNFCHEJBO-KRWDZBQOSA-N
MW412.90 g/mol
LogP2.87
Rot. Bonds8

About 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide

4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 9110117) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID9110117
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/t17-/m0/s1
InChIKeyUTSJXUNFCHEJBO-KRWDZBQOSA-N
XLogP2.87
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 52.87
H-Bond Donors ≤ 52
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

[(1R)-1-(2-chlorophenyl)-2-[4-(methylsulfamoyl)-2-nitroanilino]ethyl]-dimethylazanium
CID 9110116
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
CID 51160058
7-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-6-nitro-3H-quinazolin-4-one
CID 135562777
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 55511699
3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
CID 55754136
N-(2-chlorophenyl)-4-[[(2S)-2-cyanopropyl]amino]-3-nitrobenzenesulfonamide
CID 95785196
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
1-(2-chlorophenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 42909539

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide (CID 9110117) is 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NC[C@@H](c2ccccc2Cl)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UTSJXUNFCHEJBO-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-19-27(25,26)12-8-9-15(16(10-12)22(23)24)20-11-17(21(2)3)13-6-4-5-7-14(13)18/h4-10,17,19-20H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide?
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9110117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).