2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide

C25H19F2N5O3S — CID 134144092

IUPAC2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOCc1ncc(-c2ccc3nnn(-c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N5O3S/c1-35-15-23-22(30-36(33,34)25-10-8-18(26)13-20(25)27)11-17(14-28-23)16-7-9-21-24(12-16)32(31-29-21)19-5-3-2-4-6-19/h2-14,30H,15H2,1H3
InChIKeyMHOUYGSGYBSTJJ-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.71
Rot. Bonds7

About 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 134144092) has the molecular formula C25H19F2N5O3S and a molecular weight of 507.52 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID134144092
Molecular FormulaC25H19F2N5O3S
Molecular Weight507.52 g/mol
Exact Mass507.12
IUPAC Name2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOCc1ncc(-c2ccc3nnn(-c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N5O3S/c1-35-15-23-22(30-36(33,34)25-10-8-18(26)13-20(25)27)11-17(14-28-23)16-7-9-21-24(12-16)32(31-29-21)19-5-3-2-4-6-19/h2-14,30H,15H2,1H3
InChIKeyMHOUYGSGYBSTJJ-UHFFFAOYSA-N
XLogP4.71
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide (CID 134144092) is 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide is COCc1ncc(-c2ccc3nnn(-c4ccccc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is MHOUYGSGYBSTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O3S/c1-35-15-23-22(30-36(33,34)25-10-8-18(26)13-20(25)27)11-17(14-28-23)16-7-9-21-24(12-16)32(31-29-21)19-5-3-2-4-6-19/h2-14,30H,15H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 507.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-(methoxymethyl)-5-(3-phenylbenzotriazol-5-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 134144092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).