N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

C28H33F3N4O4S2 — CID 139791237

IUPACN-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
SMILESCC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(C(O)C(F)(F)F)CC2)C1
InChIInChI=1S/C28H33F3N4O4S2/c1-27(2)15-18-6-5-9-22(24(18)32-16-27)41(38,39)34-20(14-23-33-19-7-3-4-8-21(19)40-23)26(37)35-12-10-17(11-13-35)25(36)28(29,30)31/h3-9,17,20,25,32,34,36H,10-16H2,1-2H3/t20-,25?/m0/s1
InChIKeyLRCQKAGJEYRKBN-JINQPTGOSA-N
MW610.72 g/mol
LogP4.34
Rot. Bonds7

About N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide

N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (PubChem CID 139791237) has the molecular formula C28H33F3N4O4S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
PubChem CID139791237
Molecular FormulaC28H33F3N4O4S2
Molecular Weight610.72 g/mol
Exact Mass610.19
IUPAC NameN-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide
SMILESCC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(C(O)C(F)(F)F)CC2)C1
InChIInChI=1S/C28H33F3N4O4S2/c1-27(2)15-18-6-5-9-22(24(18)32-16-27)41(38,39)34-20(14-23-33-19-7-3-4-8-21(19)40-23)26(37)35-12-10-17(11-13-35)25(36)28(29,30)31/h3-9,17,20,25,32,34,36H,10-16H2,1-2H3/t20-,25?/m0/s1
InChIKeyLRCQKAGJEYRKBN-JINQPTGOSA-N
XLogP4.34
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?
The IUPAC name of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide (CID 139791237) is N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is CC1(C)CNc2c(cccc2S(=O)(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N2CCC(C(O)C(F)(F)F)CC2)C1.
What is the InChIKey of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?
The InChIKey is LRCQKAGJEYRKBN-JINQPTGOSA-N. The full InChI is InChI=1S/C28H33F3N4O4S2/c1-27(2)15-18-6-5-9-22(24(18)32-16-27)41(38,39)34-20(14-23-33-19-7-3-4-8-21(19)40-23)26(37)35-12-10-17(11-13-35)25(36)28(29,30)31/h3-9,17,20,25,32,34,36H,10-16H2,1-2H3/t20-,25?/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide?
N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide has a molecular weight of 610.72 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzothiazol-2-yl)-1-oxo-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-2-yl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-8-sulfonamide is sourced from PubChem (CID 139791237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).