3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

C14H13Cl2N3O4S — CID 2932668

IUPAC3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H13Cl2N3O4S/c15-13-6-5-12(9-14(13)16)24(22,23)18-8-7-17-10-1-3-11(4-2-10)19(20)21/h1-6,9,17-18H,7-8H2
InChIKeyYKZAGSKOYDGSCY-UHFFFAOYSA-N
MW390.25 g/mol
LogP3.29
Rot. Bonds7

About 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide

3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (PubChem CID 2932668) has the molecular formula C14H13Cl2N3O4S and a molecular weight of 390.25 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
PubChem CID2932668
Molecular FormulaC14H13Cl2N3O4S
Molecular Weight390.25 g/mol
Exact Mass389.00
IUPAC Name3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H13Cl2N3O4S/c15-13-6-5-12(9-14(13)16)24(22,23)18-8-7-17-10-1-3-11(4-2-10)19(20)21/h1-6,9,17-18H,7-8H2
InChIKeyYKZAGSKOYDGSCY-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

N-[2-(4-nitroanilino)ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 9032452
3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
3,4-dichloro-N-(2-fluoroethyl)benzenesulfonamide
CID 87814655
4-fluoro-2-methyl-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 34152190
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
N-(2-aminoethyl)-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 119960311
2-chloro-5-nitro-N-(4-nitrophenyl)benzenesulfonamide
CID 7559501
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
3,4-dichloro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 110359442
4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide (CID 2932668) is 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
The InChIKey is YKZAGSKOYDGSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O4S/c15-13-6-5-12(9-14(13)16)24(22,23)18-8-7-17-10-1-3-11(4-2-10)19(20)21/h1-6,9,17-18H,7-8H2.
What are the key properties of 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide?
3,4-dichloro-N-[2-(4-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 3,4-dichloro-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 2932668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).