4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide

C26H20F2N4O5S2 — CID 146281465

IUPAC4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C26H20F2N4O5S2/c1-2-38(34,35)32-22-10-8-20(27)23(24(22)28)25(33)15-5-9-21-18(11-15)19-12-16(13-30-26(19)31-21)14-3-6-17(7-4-14)39(29,36)37/h3-13,32H,2H2,1H3,(H,30,31)(H2,29,36,37)
InChIKeyKIUGMQSFOVRNOR-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.30
Rot. Bonds7

About 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide

4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (PubChem CID 146281465) has the molecular formula C26H20F2N4O5S2 and a molecular weight of 570.60 g/mol. Its IUPAC name is 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
PubChem CID146281465
Molecular FormulaC26H20F2N4O5S2
Molecular Weight570.60 g/mol
Exact Mass570.08
IUPAC Name4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C26H20F2N4O5S2/c1-2-38(34,35)32-22-10-8-20(27)23(24(22)28)25(33)15-5-9-21-18(11-15)19-12-16(13-30-26(19)31-21)14-3-6-17(7-4-14)39(29,36)37/h3-13,32H,2H2,1H3,(H,30,31)(H2,29,36,37)
InChIKeyKIUGMQSFOVRNOR-UHFFFAOYSA-N
XLogP4.30
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (CID 146281465) is 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is CCS(=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-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The InChIKey is KIUGMQSFOVRNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O5S2/c1-2-38(34,35)32-22-10-8-20(27)23(24(22)28)25(33)15-5-9-21-18(11-15)19-12-16(13-30-26(19)31-21)14-3-6-17(7-4-14)39(29,36)37/h3-13,32H,2H2,1H3,(H,30,31)(H2,29,36,37).
What are the key properties of 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide has a molecular weight of 570.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(ethylsulfonylamino)-2,6-difluorobenzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is sourced from PubChem (CID 146281465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).