6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride

C10H11ClN2O2S — CID 131291139

IUPAC6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(CN)c1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClN2O2S/c1-2-9-7(5-12)3-4-8(6-13)10(9)16(11,14)15/h3-4H,2,6,13H2,1H3
InChIKeyDQJRSNZLXMJBKN-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.51
Rot. Bonds3

About 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride

6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride (PubChem CID 131291139) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
PubChem CID131291139
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
SMILESCCc1c(C#N)ccc(CN)c1S(=O)(=O)Cl
InChIInChI=1S/C10H11ClN2O2S/c1-2-9-7(5-12)3-4-8(6-13)10(9)16(11,14)15/h3-4H,2,6,13H2,1H3
InChIKeyDQJRSNZLXMJBKN-UHFFFAOYSA-N
XLogP1.51
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-2-ethyl-6-sulfanylbenzenesulfonyl chloride
CID 131603467
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
2-(chloromethyl)-6-cyano-3-ethylbenzenesulfonyl chloride
CID 131604242
6-cyano-2-ethyl-3-methylbenzenesulfonyl chloride
CID 131392401
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
2,3,4-triethylbenzonitrile
CID 22750758
4-cyano-2-ethyl-3-iodobenzenesulfonyl chloride
CID 131601699
4-cyano-3-ethyl-2-hydroxybenzenesulfonyl chloride
CID 118822348
methyl 3-(aminomethyl)-6-cyano-2-ethylbenzoate
CID 134613829
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
2-(aminomethyl)-6-cyano-4-nitrobenzenesulfonyl chloride
CID 131301436

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride?
The IUPAC name of 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride (CID 131291139) is 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride.
What is the SMILES notation for 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride?
The canonical SMILES for 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride is CCc1c(C#N)ccc(CN)c1S(=O)(=O)Cl.
What is the InChIKey of 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride?
The InChIKey is DQJRSNZLXMJBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-2-9-7(5-12)3-4-8(6-13)10(9)16(11,14)15/h3-4H,2,6,13H2,1H3.
What are the key properties of 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride?
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride has a molecular weight of 258.73 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride is sourced from PubChem (CID 131291139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).