N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide

C14H13N5O4S — CID 133269912

IUPACN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
SMILESN#Cc1ccc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C14H13N5O4S/c15-9-11-4-5-14(17-10-11)16-6-7-18-24(22,23)13-3-1-2-12(8-13)19(20)21/h1-5,8,10,18H,6-7H2,(H,16,17)
InChIKeyRHHIIHIXSDVEEO-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.25
Rot. Bonds7

About N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide

N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 133269912) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
PubChem CID133269912
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC NameN-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide
SMILESN#Cc1ccc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C14H13N5O4S/c15-9-11-4-5-14(17-10-11)16-6-7-18-24(22,23)13-3-1-2-12(8-13)19(20)21/h1-5,8,10,18H,6-7H2,(H,16,17)
InChIKeyRHHIIHIXSDVEEO-UHFFFAOYSA-N
XLogP1.25
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722
N-[2-(4-chloro-2-cyanoanilino)ethyl]-3-nitrobenzenesulfonamide
CID 133285995
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 121074784
3-aminopropanenitrile;N-(2-cyanoethyl)-3-nitrobenzenesulfonamide
CID 173212323
N-(2-cyano-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 104626574
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
N-(2-tert-butylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 2966976
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzenesulfonamide
CID 2900733
4-[2-nitro-3-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]phenyl]benzonitrile
CID 57240320
3-nitro-N-octylbenzenesulfonamide
CID 19681347

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide (CID 133269912) is N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide is N#Cc1ccc(NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is RHHIIHIXSDVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c15-9-11-4-5-14(17-10-11)16-6-7-18-24(22,23)13-3-1-2-12(8-13)19(20)21/h1-5,8,10,18H,6-7H2,(H,16,17).
What are the key properties of N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide?
N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 347.36 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-cyano-2-pyridinyl)amino]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133269912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).