N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide

C15H13ClN4O4S — CID 133285995

IUPACN-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
SMILESN#Cc1cc(Cl)ccc1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN4O4S/c16-12-4-5-15(11(8-12)10-17)18-6-7-19-25(23,24)14-3-1-2-13(9-14)20(21)22/h1-5,8-9,18-19H,6-7H2
InChIKeyYBWWHYNGFHUAHQ-UHFFFAOYSA-N
MW380.81 g/mol
LogP2.51
Rot. Bonds7

About N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide

N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 133285995) has the molecular formula C15H13ClN4O4S and a molecular weight of 380.81 g/mol. Its IUPAC name is N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
PubChem CID133285995
Molecular FormulaC15H13ClN4O4S
Molecular Weight380.81 g/mol
Exact Mass380.03
IUPAC NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
SMILESN#Cc1cc(Cl)ccc1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13ClN4O4S/c16-12-4-5-15(11(8-12)10-17)18-6-7-19-25(23,24)14-3-1-2-13(9-14)20(21)22/h1-5,8-9,18-19H,6-7H2
InChIKeyYBWWHYNGFHUAHQ-UHFFFAOYSA-N
XLogP2.51
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.81
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 173212323
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
CID 133269912
3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975
N-[2-(5-chloro-2-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 2890669
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
N-(3-cyano-4-methyl-1H-indol-7-yl)-3-nitrobenzenesulfonamide
CID 147300883
3-nitro-N-octylbenzenesulfonamide
CID 19681347

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide (CID 133285995) is N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide is N#Cc1cc(Cl)ccc1NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is YBWWHYNGFHUAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4S/c16-12-4-5-15(11(8-12)10-17)18-6-7-19-25(23,24)14-3-1-2-13(9-14)20(21)22/h1-5,8-9,18-19H,6-7H2.
What are the key properties of N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 380.81 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133285995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).