3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

C16H13F2NO3S3 — CID 90583612

IUPAC3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)c2cccs2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NO3S3/c17-12-5-4-11(8-13(12)18)25(21,22)19-9-10-3-6-15(24-10)16(20)14-2-1-7-23-14/h1-8,16,19-20H,9H2
InChIKeyUMBBQZHTDSVQJO-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.65
Rot. Bonds6

About 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (PubChem CID 90583612) has the molecular formula C16H13F2NO3S3 and a molecular weight of 401.48 g/mol. Its IUPAC name is 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
PubChem CID90583612
Molecular FormulaC16H13F2NO3S3
Molecular Weight401.48 g/mol
Exact Mass401.00
IUPAC Name3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C(O)c2cccs2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H13F2NO3S3/c17-12-5-4-11(8-13(12)18)25(21,22)19-9-10-3-6-15(24-10)16(20)14-2-1-7-23-14/h1-8,16,19-20H,9H2
InChIKeyUMBBQZHTDSVQJO-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (CID 90583612) is 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C(O)c2cccs2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The InChIKey is UMBBQZHTDSVQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S3/c17-12-5-4-11(8-13(12)18)25(21,22)19-9-10-3-6-15(24-10)16(20)14-2-1-7-23-14/h1-8,16,19-20H,9H2.
What are the key properties of 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide has a molecular weight of 401.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 90583612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).