N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide

C16H14F2N4O3S — CID 8933538

IUPACN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)ccc21
InChIInChI=1S/C16H14F2N4O3S/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)26(24,25)16(17)18/h3-9,16H,2H2,1H3,(H,19,23)
InChIKeyVLHCULUADWUKKV-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.70
Rot. Bonds5

About N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide

N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 8933538) has the molecular formula C16H14F2N4O3S and a molecular weight of 380.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID8933538
Molecular FormulaC16H14F2N4O3S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC NameN-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)ccc21
InChIInChI=1S/C16H14F2N4O3S/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)26(24,25)16(17)18/h3-9,16H,2H2,1H3,(H,19,23)
InChIKeyVLHCULUADWUKKV-UHFFFAOYSA-N
XLogP2.70
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide (CID 8933538) is N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc(S(=O)(=O)C(F)F)cc3)ccc21.
What is the InChIKey of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is VLHCULUADWUKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S/c1-2-22-14-8-3-10(9-13(14)20-21-22)15(23)19-11-4-6-12(7-5-11)26(24,25)16(17)18/h3-9,16H,2H2,1H3,(H,19,23).
What are the key properties of N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide?
N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfonyl)phenyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 8933538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).