3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide

C34H26ClFN4O4S — CID 58790876

IUPAC3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide
SMILESO=C(c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4c3c2-c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C34H26ClFN4O4S/c35-28-19-25(11-12-29(28)36)45(42,43)39-24-10-13-30-26(18-24)32-31(22-4-2-1-3-5-22)27(20-37-33(32)38-30)21-6-8-23(9-7-21)34(41)40-14-16-44-17-15-40/h1-13,18-20,39H,14-17H2,(H,37,38)
InChIKeyIKOZYLBLXKAQKT-UHFFFAOYSA-N
MW641.12 g/mol
LogP7.12
Rot. Bonds6

About 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide

3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide (PubChem CID 58790876) has the molecular formula C34H26ClFN4O4S and a molecular weight of 641.12 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide
PubChem CID58790876
Molecular FormulaC34H26ClFN4O4S
Molecular Weight641.12 g/mol
Exact Mass640.13
IUPAC Name3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide
SMILESO=C(c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4c3c2-c2ccccc2)cc1)N1CCOCC1
InChIInChI=1S/C34H26ClFN4O4S/c35-28-19-25(11-12-29(28)36)45(42,43)39-24-10-13-30-26(18-24)32-31(22-4-2-1-3-5-22)27(20-37-33(32)38-30)21-6-8-23(9-7-21)34(41)40-14-16-44-17-15-40/h1-13,18-20,39H,14-17H2,(H,37,38)
InChIKeyIKOZYLBLXKAQKT-UHFFFAOYSA-N
XLogP7.12
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide (CID 58790876) is 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide is O=C(c1ccc(-c2cnc3[nH]c4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4c3c2-c2ccccc2)cc1)N1CCOCC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide?
The InChIKey is IKOZYLBLXKAQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26ClFN4O4S/c35-28-19-25(11-12-29(28)36)45(42,43)39-24-10-13-30-26(18-24)32-31(22-4-2-1-3-5-22)27(20-37-33(32)38-30)21-6-8-23(9-7-21)34(41)40-14-16-44-17-15-40/h1-13,18-20,39H,14-17H2,(H,37,38).
What are the key properties of 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide?
3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide has a molecular weight of 641.12 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[4-(morpholine-4-carbonyl)phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]benzenesulfonamide is sourced from PubChem (CID 58790876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).