4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide

C16H17ClN4O7S — CID 4022644

IUPAC4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCN(CCO)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN4O7S/c17-12-1-4-14(5-2-12)29(27,28)19(9-10-22)8-7-18-15-6-3-13(20(23)24)11-16(15)21(25)26/h1-6,11,18,22H,7-10H2
InChIKeyFEHPJFJOZWXINS-UHFFFAOYSA-N
MW444.85 g/mol
LogP2.25
Rot. Bonds10

About 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide

4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 4022644) has the molecular formula C16H17ClN4O7S and a molecular weight of 444.85 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID4022644
Molecular FormulaC16H17ClN4O7S
Molecular Weight444.85 g/mol
Exact Mass444.05
IUPAC Name4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCN(CCO)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN4O7S/c17-12-1-4-14(5-2-12)29(27,28)19(9-10-22)8-7-18-15-6-3-13(20(23)24)11-16(15)21(25)26/h1-6,11,18,22H,7-10H2
InChIKeyFEHPJFJOZWXINS-UHFFFAOYSA-N
XLogP2.25
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,4-dinitroanilino)-N-(2-hydroxyethyl)-N-methylethanesulfonamide
CID 154104155
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
2-amino-N,N-bis(2-hydroxyethyl)-4-nitrobenzenesulfonamide
CID 62147107
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
2-[2-(4-chloro-2-nitroanilino)ethylamino]ethanol;hydrochloride
CID 172885968
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
N-[3-(2,4-dinitroanilino)propyl]methanesulfonamide
CID 36729413

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 4022644) is 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(NCCN(CCO)S(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is FEHPJFJOZWXINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O7S/c17-12-1-4-14(5-2-12)29(27,28)19(9-10-22)8-7-18-15-6-3-13(20(23)24)11-16(15)21(25)26/h1-6,11,18,22H,7-10H2.
What are the key properties of 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 444.85 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,4-dinitroanilino)ethyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 4022644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).