(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol

C16H15F4NO3S2 — CID 134259112

IUPAC(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol
SMILESCN(Cc1cccs1)c1ccc(S(=O)(=O)C(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C16H15F4NO3S2/c1-21(8-9-3-2-6-25-9)11-4-5-12(26(23,24)15(17)18)13-10(11)7-16(19,20)14(13)22/h2-6,14-15,22H,7-8H2,1H3/t14-/m0/s1
InChIKeyBKPVGTSQVXRFPF-AWEZNQCLSA-N
MW409.43 g/mol
LogP3.61
Rot. Bonds5

About (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol

(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol (PubChem CID 134259112) has the molecular formula C16H15F4NO3S2 and a molecular weight of 409.43 g/mol. Its IUPAC name is (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol
PubChem CID134259112
Molecular FormulaC16H15F4NO3S2
Molecular Weight409.43 g/mol
Exact Mass409.04
IUPAC Name(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol
SMILESCN(Cc1cccs1)c1ccc(S(=O)(=O)C(F)F)c2c1CC(F)(F)[C@H]2O
InChIInChI=1S/C16H15F4NO3S2/c1-21(8-9-3-2-6-25-9)11-4-5-12(26(23,24)15(17)18)13-10(11)7-16(19,20)14(13)22/h2-6,14-15,22H,7-8H2,1H3/t14-/m0/s1
InChIKeyBKPVGTSQVXRFPF-AWEZNQCLSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol with MolForge

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Related Compounds

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CID 115591362
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CID 60533915
4-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
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5-fluoro-3-hydroxy-6-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroindol-2-one
CID 80759014
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CID 63059851
(1R)-1-[2-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939689
2,3-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 107933368
3-fluoro-4-[methyl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 43658312
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
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(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 82003034
4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
CID 43455311

Frequently Asked Questions

What is the IUPAC name of (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol?
The IUPAC name of (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol (CID 134259112) is (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol?
The canonical SMILES for (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol is CN(Cc1cccs1)c1ccc(S(=O)(=O)C(F)F)c2c1CC(F)(F)[C@H]2O.
What is the InChIKey of (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol?
The InChIKey is BKPVGTSQVXRFPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F4NO3S2/c1-21(8-9-3-2-6-25-9)11-4-5-12(26(23,24)15(17)18)13-10(11)7-16(19,20)14(13)22/h2-6,14-15,22H,7-8H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol?
(1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol has a molecular weight of 409.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-(difluoromethylsulfonyl)-2,2-difluoro-4-[methyl(thiophen-2-ylmethyl)amino]-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134259112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).