2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride

C9H7ClF2N2O3S — CID 131509861

IUPAC2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(CN)cc1OC(F)F
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-2-5(3-13)7(17-9(11)12)1-6(8)4-14/h1-2,9H,4,14H2
InChIKeyGWATVNQSJXHPEG-UHFFFAOYSA-N
MW296.68 g/mol
LogP1.55
Rot. Bonds4

About 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride

2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride (PubChem CID 131509861) has the molecular formula C9H7ClF2N2O3S and a molecular weight of 296.68 g/mol. Its IUPAC name is 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
PubChem CID131509861
Molecular FormulaC9H7ClF2N2O3S
Molecular Weight296.68 g/mol
Exact Mass295.98
IUPAC Name2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)c(CN)cc1OC(F)F
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-2-5(3-13)7(17-9(11)12)1-6(8)4-14/h1-2,9H,4,14H2
InChIKeyGWATVNQSJXHPEG-UHFFFAOYSA-N
XLogP1.55
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 118827927
6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
CID 131508861
4-(aminomethyl)-5-cyano-2-(trifluoromethoxy)benzenesulfonyl chloride
CID 118817469
4-cyano-2-(difluoromethoxy)-5-fluorobenzenesulfonyl chloride
CID 131498740
2-[2-(chloromethyl)-4-cyano-5-(difluoromethoxy)phenyl]acetic acid
CID 134619935
5-acetyl-2-(difluoromethoxy)-4-ethylbenzonitrile
CID 171030848
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
5-(aminomethyl)-4-cyano-2-(difluoromethoxy)benzoic acid
CID 134651854
ethyl 2-[5-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652186
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-formylphenyl]acetate
CID 134653807
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride (CID 131509861) is 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)c(CN)cc1OC(F)F.
What is the InChIKey of 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride?
The InChIKey is GWATVNQSJXHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-2-5(3-13)7(17-9(11)12)1-6(8)4-14/h1-2,9H,4,14H2.
What are the key properties of 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride?
2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride has a molecular weight of 296.68 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131509861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).