N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide

C32H26FN3O4S2 — CID 58791046

IUPACN-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C32H26FN3O4S2/c1-36(41(2,37)38)25-13-9-22(10-14-25)28-19-34-32-31(30(28)23-6-4-3-5-7-23)27-18-21(8-17-29(27)35-32)20-42(39,40)26-15-11-24(33)12-16-26/h3-19H,20H2,1-2H3,(H,34,35)
InChIKeyLQIHURIBIIHMER-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.56
Rot. Bonds7

About N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide

N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 58791046) has the molecular formula C32H26FN3O4S2 and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID58791046
Molecular FormulaC32H26FN3O4S2
Molecular Weight599.71 g/mol
Exact Mass599.13
IUPAC NameN-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C32H26FN3O4S2/c1-36(41(2,37)38)25-13-9-22(10-14-25)28-19-34-32-31(30(28)23-6-4-3-5-7-23)27-18-21(8-17-29(27)35-32)20-42(39,40)26-15-11-24(33)12-16-26/h3-19H,20H2,1-2H3,(H,34,35)
InChIKeyLQIHURIBIIHMER-UHFFFAOYSA-N
XLogP6.56
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
8-(3-(1H-imidazo[4,5-b]pyridin-6-yl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 9980809
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
N-methyl-N-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methanesulfonamide
CID 24984615
2-(2'-Fluorobiphenyl-4-yl)-6-(methylsulfonyl)-1H-imidazo[4,5-b]pyridine
CID 44465474
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744417
N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744422
4-(2-Cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)benzenesulfonamide
CID 59744508

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide (CID 58791046) is N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(-c2cnc3[nH]c4ccc(CS(=O)(=O)c5ccc(F)cc5)cc4c3c2-c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is LQIHURIBIIHMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O4S2/c1-36(41(2,37)38)25-13-9-22(10-14-25)28-19-34-32-31(30(28)23-6-4-3-5-7-23)27-18-21(8-17-29(27)35-32)20-42(39,40)26-15-11-24(33)12-16-26/h3-19H,20H2,1-2H3,(H,34,35).
What are the key properties of N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide?
N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 599.71 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(4-fluorophenyl)sulfonylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58791046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).