N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C27H26F3N3O3S — CID 4145245

IUPACN-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O3S/c1-17-10-11-24-21(14-17)22-16-32(2)13-12-25(22)33(24)26(34)20-8-3-4-9-23(20)31-37(35,36)19-7-5-6-18(15-19)27(28,29)30/h3-11,14-15,22,25,31H,12-13,16H2,1-2H3
InChIKeyABZPZZXSHCGVQI-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.26
Rot. Bonds4

About N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4145245) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4145245
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC NameN-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N3O3S/c1-17-10-11-24-21(14-17)22-16-32(2)13-12-25(22)33(24)26(34)20-8-3-4-9-23(20)31-37(35,36)19-7-5-6-18(15-19)27(28,29)30/h3-11,14-15,22,25,31H,12-13,16H2,1-2H3
InChIKeyABZPZZXSHCGVQI-UHFFFAOYSA-N
XLogP5.26
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,9bS)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 7860450
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
(E)-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6002993
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenazin-1-ylmethanone
CID 4232185
N-[2-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 30825076
N-[2-(2-methylmorpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 24666353
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
CID 2314652
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 32651205
N-[2-(morpholine-4-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 31813108
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 4145245) is N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ABZPZZXSHCGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-17-10-11-24-21(14-17)22-16-32(2)13-12-25(22)33(24)26(34)20-8-3-4-9-23(20)31-37(35,36)19-7-5-6-18(15-19)27(28,29)30/h3-11,14-15,22,25,31H,12-13,16H2,1-2H3.
What are the key properties of N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 529.58 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).