1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide

C25H29F3N4O2S — CID 66745311

IUPAC1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O2S/c1-29-14-20-13-19-7-6-17(8-9-31-35(33,34)22-15-30-32(2)16-22)11-23(19)24(20)12-18-4-3-5-21(10-18)25(26,27)28/h3-7,10-11,15-16,20,24,29,31H,8-9,12-14H2,1-2H3
InChIKeyHUZYDNXCWASJOC-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.68
Rot. Bonds9

About 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide

1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide (PubChem CID 66745311) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
PubChem CID66745311
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Name1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide
SMILESCNCC1Cc2ccc(CCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N4O2S/c1-29-14-20-13-19-7-6-17(8-9-31-35(33,34)22-15-30-32(2)16-22)11-23(19)24(20)12-18-4-3-5-21(10-18)25(26,27)28/h3-7,10-11,15-16,20,24,29,31H,8-9,12-14H2,1-2H3
InChIKeyHUZYDNXCWASJOC-UHFFFAOYSA-N
XLogP3.68
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide (CID 66745311) is 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide is CNCC1Cc2ccc(CCNS(=O)(=O)c3cnn(C)c3)cc2C1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide?
The InChIKey is HUZYDNXCWASJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-29-14-20-13-19-7-6-17(8-9-31-35(33,34)22-15-30-32(2)16-22)11-23(19)24(20)12-18-4-3-5-21(10-18)25(26,27)28/h3-7,10-11,15-16,20,24,29,31H,8-9,12-14H2,1-2H3.
What are the key properties of 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide?
1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide has a molecular weight of 506.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[2-(methylaminomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 66745311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).