4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide

C17H20ClN3O4S — CID 9030568

IUPAC4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-8-5-13(6-9-15)12-19-17-10-7-14(21(22)23)11-16(17)18/h5-11,19H,3-4,12H2,1-2H3
InChIKeySQCBRRMCTKEVFG-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.89
Rot. Bonds8

About 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide

4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide (PubChem CID 9030568) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
PubChem CID9030568
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-8-5-13(6-9-15)12-19-17-10-7-14(21(22)23)11-16(17)18/h5-11,19H,3-4,12H2,1-2H3
InChIKeySQCBRRMCTKEVFG-UHFFFAOYSA-N
XLogP3.89
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 42963341
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
4-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide (CID 9030568) is 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is SQCBRRMCTKEVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-3-20(4-2)26(24,25)15-8-5-13(6-9-15)12-19-17-10-7-14(21(22)23)11-16(17)18/h5-11,19H,3-4,12H2,1-2H3.
What are the key properties of 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide?
4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 397.88 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitroanilino)methyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 9030568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).