2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide

C14H13Cl2N3O4S — CID 9031200

IUPAC2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2N3O4S/c15-10-5-6-11(16)14(9-10)24(22,23)18-8-7-17-12-3-1-2-4-13(12)19(20)21/h1-6,9,17-18H,7-8H2
InChIKeyJJDGFJWFALMANQ-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.29
Rot. Bonds7

About 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide

2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 9031200) has the molecular formula C14H13Cl2N3O4S and a molecular weight of 390.25 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
PubChem CID9031200
Molecular FormulaC14H13Cl2N3O4S
Molecular Weight390.25 g/mol
Exact Mass389.00
IUPAC Name2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2N3O4S/c15-10-5-6-11(16)14(9-10)24(22,23)18-8-7-17-12-3-1-2-4-13(12)19(20)21/h1-6,9,17-18H,7-8H2
InChIKeyJJDGFJWFALMANQ-UHFFFAOYSA-N
XLogP3.29
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzylsulfamoyl)-4-chloro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 26420445
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
N-(3-aminopropyl)-2,5-dichlorobenzenesulfonamide;hydrochloride
CID 119962044
N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2952108
4-ethoxy-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031176
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-nitrobenzenesulfonamide
CID 3773427
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-2-nitrobenzenesulfonamide
CID 120717656
N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline
CID 22458199
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
4-chloro-3-[(4-chlorophenyl)sulfamoyl]-N-(2-nitrophenyl)benzamide
CID 2909414

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide (CID 9031200) is 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1NCCNS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is JJDGFJWFALMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O4S/c15-10-5-6-11(16)14(9-10)24(22,23)18-8-7-17-12-3-1-2-4-13(12)19(20)21/h1-6,9,17-18H,7-8H2.
What are the key properties of 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide?
2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide has a molecular weight of 390.25 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 9031200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).