4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide

C25H18F2N4O5S2 — CID 146281460

IUPAC4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C25H18F2N4O5S2/c1-37(33,34)31-21-9-7-19(26)22(23(21)27)24(32)14-4-8-20-17(10-14)18-11-15(12-29-25(18)30-20)13-2-5-16(6-3-13)38(28,35)36/h2-12,31H,1H3,(H,29,30)(H2,28,35,36)
InChIKeyOJSADAUCDLGTDS-UHFFFAOYSA-N
MW556.57 g/mol
LogP3.91
Rot. Bonds6

About 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide

4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (PubChem CID 146281460) has the molecular formula C25H18F2N4O5S2 and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
PubChem CID146281460
Molecular FormulaC25H18F2N4O5S2
Molecular Weight556.57 g/mol
Exact Mass556.07
IUPAC Name4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C25H18F2N4O5S2/c1-37(33,34)31-21-9-7-19(26)22(23(21)27)24(32)14-4-8-20-17(10-14)18-11-15(12-29-25(18)30-20)13-2-5-16(6-3-13)38(28,35)36/h2-12,31H,1H3,(H,29,30)(H2,28,35,36)
InChIKeyOJSADAUCDLGTDS-UHFFFAOYSA-N
XLogP3.91
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (CID 146281460) is 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is CS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F.
What is the InChIKey of 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The InChIKey is OJSADAUCDLGTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O5S2/c1-37(33,34)31-21-9-7-19(26)22(23(21)27)24(32)14-4-8-20-17(10-14)18-11-15(12-29-25(18)30-20)13-2-5-16(6-3-13)38(28,35)36/h2-12,31H,1H3,(H,29,30)(H2,28,35,36).
What are the key properties of 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide has a molecular weight of 556.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2,6-difluoro-3-(methanesulfonamido)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is sourced from PubChem (CID 146281460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).