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

C27H22F2N4O5S2 — CID 146281455

IUPAC4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C27H22F2N4O5S2/c1-2-11-39(35,36)33-23-10-8-21(28)24(25(23)29)26(34)16-5-9-22-19(12-16)20-13-17(14-31-27(20)32-22)15-3-6-18(7-4-15)40(30,37)38/h3-10,12-14,33H,2,11H2,1H3,(H,31,32)(H2,30,37,38)
InChIKeyDJCLVEYKBZDBMS-UHFFFAOYSA-N
MW584.63 g/mol
LogP4.69
Rot. Bonds8

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

4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (PubChem CID 146281455) has the molecular formula C27H22F2N4O5S2 and a molecular weight of 584.63 g/mol. Its IUPAC name is 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
PubChem CID146281455
Molecular FormulaC27H22F2N4O5S2
Molecular Weight584.63 g/mol
Exact Mass584.10
IUPAC Name4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2ccc3[nH]c4ncc(-c5ccc(S(N)(=O)=O)cc5)cc4c3c2)c1F
InChIInChI=1S/C27H22F2N4O5S2/c1-2-11-39(35,36)33-23-10-8-21(28)24(25(23)29)26(34)16-5-9-22-19(12-16)20-13-17(14-31-27(20)32-22)15-3-6-18(7-4-15)40(30,37)38/h3-10,12-14,33H,2,11H2,1H3,(H,31,32)(H2,30,37,38)
InChIKeyDJCLVEYKBZDBMS-UHFFFAOYSA-N
XLogP4.69
TPSA152.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.63
LogP ≤ 54.69
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-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide (CID 146281455) is 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is CCCS(=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-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
The InChIKey is DJCLVEYKBZDBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O5S2/c1-2-11-39(35,36)33-23-10-8-21(28)24(25(23)29)26(34)16-5-9-22-19(12-16)20-13-17(14-31-27(20)32-22)15-3-6-18(7-4-15)40(30,37)38/h3-10,12-14,33H,2,11H2,1H3,(H,31,32)(H2,30,37,38).
What are the key properties of 4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide?
4-[6-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide has a molecular weight of 584.63 g/mol, XLogP of 4.69, 8 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-(propylsulfonylamino)benzoyl]-9H-pyrido[2,3-b]indol-3-yl]benzenesulfonamide is sourced from PubChem (CID 146281455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).