N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

C19H19F3N2OS2 — CID 102306868

IUPACN-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](c1nc2ccccc2s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2OS2/c1-18(2,3)27(25)24-16(12-8-4-5-9-13(12)19(20,21)22)17-23-14-10-6-7-11-15(14)26-17/h4-11,16,24H,1-3H3/t16-,27?/m0/s1
InChIKeyYRAZNIZMWHDZMN-CJKOFORZSA-N
MW412.50 g/mol
LogP5.46
Rot. Bonds4

About N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide

N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 102306868) has the molecular formula C19H19F3N2OS2 and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID102306868
Molecular FormulaC19H19F3N2OS2
Molecular Weight412.50 g/mol
Exact Mass412.09
IUPAC NameN-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](c1nc2ccccc2s1)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3N2OS2/c1-18(2,3)27(25)24-16(12-8-4-5-9-13(12)19(20,21)22)17-23-14-10-6-7-11-15(14)26-17/h4-11,16,24H,1-3H3/t16-,27?/m0/s1
InChIKeyYRAZNIZMWHDZMN-CJKOFORZSA-N
XLogP5.46
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(E)-1,2-bis(1,3-benzothiazol-2-yl)-2-fluoroethenyl]-2-methylpropane-2-sulfinamide
CID 122223575
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
(S)-2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]propane-2-sulfinamide
CID 165386588
2-methyl-N-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]propane-2-sulfinamide
CID 89310296
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82720318
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
(S)-N-[(S)-[3-fluoro-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpropane-2-sulfinamide
CID 89310493
3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 113463348

Frequently Asked Questions

What is the IUPAC name of N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide (CID 102306868) is N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](c1nc2ccccc2s1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YRAZNIZMWHDZMN-CJKOFORZSA-N. The full InChI is InChI=1S/C19H19F3N2OS2/c1-18(2,3)27(25)24-16(12-8-4-5-9-13(12)19(20,21)22)17-23-14-10-6-7-11-15(14)26-17/h4-11,16,24H,1-3H3/t16-,27?/m0/s1.
What are the key properties of N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 412.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1,3-benzothiazol-2-yl-[2-(trifluoromethyl)phenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 102306868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).