6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride

C9H7ClF2N2O3S — CID 131508861

IUPAC6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(CN)c(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)2-1-5(3-13)7(8)17-9(11)12/h1-2,9H,4,14H2
InChIKeyPUKGTOYCIXOEED-UHFFFAOYSA-N
MW296.68 g/mol
LogP1.55
Rot. Bonds4

About 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride

6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride (PubChem CID 131508861) has the molecular formula C9H7ClF2N2O3S and a molecular weight of 296.68 g/mol. Its IUPAC name is 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
PubChem CID131508861
Molecular FormulaC9H7ClF2N2O3S
Molecular Weight296.68 g/mol
Exact Mass295.98
IUPAC Name6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(CN)c(S(=O)(=O)Cl)c1OC(F)F
InChIInChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)2-1-5(3-13)7(8)17-9(11)12/h1-2,9H,4,14H2
InChIKeyPUKGTOYCIXOEED-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

6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoic acid
CID 134651856
2-(aminomethyl)-5-cyano-4-(difluoromethoxy)benzenesulfonyl chloride
CID 131509861
6-(aminomethyl)-3-cyano-2-ethylbenzenesulfonyl chloride
CID 131291139
3-(chloromethyl)-2-cyano-6-(difluoromethoxy)benzenesulfonyl chloride
CID 131383512
3-cyano-2-(difluoromethoxy)-4-ethylbenzenesulfonyl chloride
CID 131302281
3-cyano-4-(difluoromethoxy)-5-sulfanylbenzenesulfonyl chloride
CID 131264632
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
3-cyano-6-ethyl-2-iodobenzenesulfonyl chloride
CID 131599099
4-(aminomethyl)-2-cyano-6-(difluoromethyl)benzenesulfonyl chloride
CID 118817447
2-(aminomethyl)-6-cyano-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 134618553
2-(aminomethyl)naphthalene-1-sulfonyl chloride
CID 138532369
methyl 4-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134645625

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride (CID 131508861) is 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride is N#Cc1ccc(CN)c(S(=O)(=O)Cl)c1OC(F)F.
What is the InChIKey of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride?
The InChIKey is PUKGTOYCIXOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2N2O3S/c10-18(15,16)8-6(4-14)2-1-5(3-13)7(8)17-9(11)12/h1-2,9H,4,14H2.
What are the key properties of 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride?
6-(aminomethyl)-3-cyano-2-(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 6-(aminomethyl)-3-cyano-2-(difluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 131508861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).