N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide

C15H11F2NO3S — CID 26499454

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11F2NO3S/c16-15(17)22-11-4-2-10(3-5-11)18-14(19)9-1-6-12-13(7-9)21-8-20-12/h1-7,15H,8H2,(H,18,19)
InChIKeyDAXZAEZNFPGZQP-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.98
Rot. Bonds4

About N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 26499454) has the molecular formula C15H11F2NO3S and a molecular weight of 323.32 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID26499454
Molecular FormulaC15H11F2NO3S
Molecular Weight323.32 g/mol
Exact Mass323.04
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11F2NO3S/c16-15(17)22-11-4-2-10(3-5-11)18-14(19)9-1-6-12-13(7-9)21-8-20-12/h1-7,15H,8H2,(H,18,19)
InChIKeyDAXZAEZNFPGZQP-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 21168462
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27665951
3-(1,3-benzodioxol-5-yl)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4786042
3-amino-N-[4-(difluoromethylsulfanyl)phenyl]-4-methylbenzamide
CID 43699005
N-[4-(difluoromethylsulfanyl)phenyl]-4-(trifluoromethyl)benzamide
CID 2567810
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 55813133
4-(cyclopropanecarbonylamino)-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
CID 26908479
N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 26499454) is N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(SC(F)F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DAXZAEZNFPGZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3S/c16-15(17)22-11-4-2-10(3-5-11)18-14(19)9-1-6-12-13(7-9)21-8-20-12/h1-7,15H,8H2,(H,18,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 323.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 26499454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).