N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide

C18H12F3N3O3S — CID 52941598

IUPACN-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]c3ccncc3c2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)27-12-2-4-13(5-3-12)28(25,26)24-11-1-6-16-14(9-11)15-10-22-8-7-17(15)23-16/h1-10,23-24H
InChIKeyYGRCVOUAJRIYOB-UHFFFAOYSA-N
MW407.37 g/mol
LogP4.42
Rot. Bonds4

About N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 52941598) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID52941598
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC NameN-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2[nH]c3ccncc3c2c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)27-12-2-4-13(5-3-12)28(25,26)24-11-1-6-16-14(9-11)15-10-22-8-7-17(15)23-16/h1-10,23-24H
InChIKeyYGRCVOUAJRIYOB-UHFFFAOYSA-N
XLogP4.42
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173771
5-fluoro-1-((4-methoxy-3-(piperazin-1-yl)phenyl)sulfonyl)-3-methyl-1H-indole
CID 118173792
US9663498, Example 23
CID 118181441
3-(difluoromethyl)-6-fluoro-1-((4-methoxy-3-(piperazin-1-yl) phenyl)sulfonyl)-1H-indole
CID 118181454
Substituted phenylsulfonyltryptamine, 11i
CID 23655464
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)benzene-1-sulfonamide
CID 24825388
4-methoxy-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzenesulfonamide
CID 11211722
N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 11453792
5-[1-(4-Methoxy-benzenesulfonyl)-1,2,3,6-tetrahydro-pyridin-4-yl]-3-((R)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indole
CID 44342727
N-[5-(5-fluoro-3-methylindol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
CID 71451924
N-[5-(5-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71453737
N-[5-(6-fluoroindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
CID 71455433

Frequently Asked Questions

What is the IUPAC name of N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 52941598) is N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(Nc1ccc2[nH]c3ccncc3c2c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is YGRCVOUAJRIYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)27-12-2-4-13(5-3-12)28(25,26)24-11-1-6-16-14(9-11)15-10-22-8-7-17(15)23-16/h1-10,23-24H.
What are the key properties of N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 407.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5H-pyrido[4,3-b]indol-8-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 52941598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).