4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride

C8H6ClN3O4S — CID 118828721

IUPAC4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
SMILESN#Cc1c(CN)ccc(S(=O)(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O4S/c9-17(15,16)7-2-1-5(3-10)6(4-11)8(7)12(13)14/h1-2H,3,10H2
InChIKeyQSCHDGPNUVJTNQ-UHFFFAOYSA-N
MW275.67 g/mol
LogP0.85
Rot. Bonds3

About 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride

4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride (PubChem CID 118828721) has the molecular formula C8H6ClN3O4S and a molecular weight of 275.67 g/mol. Its IUPAC name is 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
PubChem CID118828721
Molecular FormulaC8H6ClN3O4S
Molecular Weight275.67 g/mol
Exact Mass274.98
IUPAC Name4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
SMILESN#Cc1c(CN)ccc(S(=O)(=O)Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H6ClN3O4S/c9-17(15,16)7-2-1-5(3-10)6(4-11)8(7)12(13)14/h1-2H,3,10H2
InChIKeyQSCHDGPNUVJTNQ-UHFFFAOYSA-N
XLogP0.85
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.67
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(aminomethyl)-3-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 118806215
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
2-cyano-4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969069
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
CID 131623946
2-cyano-4-ethyl-3-hydroxybenzenesulfonyl chloride
CID 131619507
3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436
2-chloro-4-(chloromethyl)-3-cyanobenzenesulfonyl chloride
CID 131523717
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
CID 131530939

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride (CID 118828721) is 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride is N#Cc1c(CN)ccc(S(=O)(=O)Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride?
The InChIKey is QSCHDGPNUVJTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O4S/c9-17(15,16)7-2-1-5(3-10)6(4-11)8(7)12(13)14/h1-2H,3,10H2.
What are the key properties of 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride?
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride has a molecular weight of 275.67 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 118828721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).