6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine

C22H25F3N2O3S — CID 69118500

IUPAC6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine
SMILESCOc1ccc2c(c1)C1CC(N(C)C)CCC1N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c1-26(2)15-7-9-20-18(12-15)19-13-16(30-3)8-10-21(19)27(20)31(28,29)17-6-4-5-14(11-17)22(23,24)25/h4-6,8,10-11,13,15,18,20H,7,9,12H2,1-3H3
InChIKeySJXNDBDEOXAXBC-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.49
Rot. Bonds4

About 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine

6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine (PubChem CID 69118500) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine.

Molecular Properties

Compound Name6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine
PubChem CID69118500
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine
SMILESCOc1ccc2c(c1)C1CC(N(C)C)CCC1N2S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3S/c1-26(2)15-7-9-20-18(12-15)19-13-16(30-3)8-10-21(19)27(20)31(28,29)17-6-4-5-14(11-17)22(23,24)25/h4-6,8,10-11,13,15,18,20H,7,9,12H2,1-3H3
InChIKeySJXNDBDEOXAXBC-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
3-[5-methoxy-1-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroindol-3-yl]propanoic acid
CID 71177713
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
(2S)-2-(4-methoxyphenyl)-1-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 95110006
(3S)-1-(2,4-dimethoxyphenyl)-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 98395197
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
2,6-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3253254
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
N-methyl-N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 4986715
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 39795004
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 37479505

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine?
The IUPAC name of 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine (CID 69118500) is 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine.
What is the SMILES notation for 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine?
The canonical SMILES for 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine is COc1ccc2c(c1)C1CC(N(C)C)CCC1N2S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine?
The InChIKey is SJXNDBDEOXAXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-26(2)15-7-9-20-18(12-15)19-13-16(30-3)8-10-21(19)27(20)31(28,29)17-6-4-5-14(11-17)22(23,24)25/h4-6,8,10-11,13,15,18,20H,7,9,12H2,1-3H3.
What are the key properties of 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine?
6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine has a molecular weight of 454.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N,N-dimethyl-9-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-amine is sourced from PubChem (CID 69118500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).