3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide

C23H21F4N3O4S — CID 56836778

IUPAC3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide
SMILESCOc1cc(N(Cc2cc(C(N)=O)ccc2-c2ccc(F)cc2F)CC(F)F)ccc1S(N)(=O)=O
InChIInChI=1S/C23H21F4N3O4S/c1-34-20-10-16(4-7-21(20)35(29,32)33)30(12-22(26)27)11-14-8-13(23(28)31)2-5-17(14)18-6-3-15(24)9-19(18)25/h2-10,22H,11-12H2,1H3,(H2,28,31)(H2,29,32,33)
InChIKeySXNWGBXMLJQJFR-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.66
Rot. Bonds9

About 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide

3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide (PubChem CID 56836778) has the molecular formula C23H21F4N3O4S and a molecular weight of 511.50 g/mol. Its IUPAC name is 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide
PubChem CID56836778
Molecular FormulaC23H21F4N3O4S
Molecular Weight511.50 g/mol
Exact Mass511.12
IUPAC Name3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide
SMILESCOc1cc(N(Cc2cc(C(N)=O)ccc2-c2ccc(F)cc2F)CC(F)F)ccc1S(N)(=O)=O
InChIInChI=1S/C23H21F4N3O4S/c1-34-20-10-16(4-7-21(20)35(29,32)33)30(12-22(26)27)11-14-8-13(23(28)31)2-5-17(14)18-6-3-15(24)9-19(18)25/h2-10,22H,11-12H2,1H3,(H2,28,31)(H2,29,32,33)
InChIKeySXNWGBXMLJQJFR-UHFFFAOYSA-N
XLogP3.66
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide?
The IUPAC name of 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide (CID 56836778) is 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide.
What is the SMILES notation for 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide?
The canonical SMILES for 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide is COc1cc(N(Cc2cc(C(N)=O)ccc2-c2ccc(F)cc2F)CC(F)F)ccc1S(N)(=O)=O.
What is the InChIKey of 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide?
The InChIKey is SXNWGBXMLJQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N3O4S/c1-34-20-10-16(4-7-21(20)35(29,32)33)30(12-22(26)27)11-14-8-13(23(28)31)2-5-17(14)18-6-3-15(24)9-19(18)25/h2-10,22H,11-12H2,1H3,(H2,28,31)(H2,29,32,33).
What are the key properties of 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide?
3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide has a molecular weight of 511.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(2,2-difluoroethyl)-3-methoxy-4-sulfamoylanilino]methyl]-4-(2,4-difluorophenyl)benzamide is sourced from PubChem (CID 56836778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).