N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide

C20H17F2NO4S3 — CID 163726997

IUPACN-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(OC(F)F)cc2)sc1SCc1ccccc1
InChIInChI=1S/C20H17F2NO4S3/c1-13-11-17(29-19(13)28-12-14-5-3-2-4-6-14)30(25,26)23-18(24)15-7-9-16(10-8-15)27-20(21)22/h2-11,20H,12H2,1H3,(H,23,24)
InChIKeyKWLPFNDTEPHVGH-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.07
Rot. Bonds8

About N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide

N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide (PubChem CID 163726997) has the molecular formula C20H17F2NO4S3 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide
PubChem CID163726997
Molecular FormulaC20H17F2NO4S3
Molecular Weight469.56 g/mol
Exact Mass469.03
IUPAC NameN-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(OC(F)F)cc2)sc1SCc1ccccc1
InChIInChI=1S/C20H17F2NO4S3/c1-13-11-17(29-19(13)28-12-14-5-3-2-4-6-14)30(25,26)23-18(24)15-7-9-16(10-8-15)27-20(21)22/h2-11,20H,12H2,1H3,(H,23,24)
InChIKeyKWLPFNDTEPHVGH-UHFFFAOYSA-N
XLogP5.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide (CID 163726997) is N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(OC(F)F)cc2)sc1SCc1ccccc1.
What is the InChIKey of N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide?
The InChIKey is KWLPFNDTEPHVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO4S3/c1-13-11-17(29-19(13)28-12-14-5-3-2-4-6-14)30(25,26)23-18(24)15-7-9-16(10-8-15)27-20(21)22/h2-11,20H,12H2,1H3,(H,23,24).
What are the key properties of N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide?
N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide has a molecular weight of 469.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-4-methylthiophen-2-yl)sulfonyl-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 163726997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).