N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide

C28H30F3N3O4S — CID 126673524

IUPACN-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1
InChIInChI=1S/C28H30F3N3O4S/c1-27(2,3)33-16-22(32-39(36,37)19-14-12-18(13-15-19)38-28(29,30)31)26(35)25(17-33)34-23-10-6-4-8-20(23)21-9-5-7-11-24(21)34/h4-15,22,25-26,32,35H,16-17H2,1-3H3
InChIKeyIETWKXDFXKDWGI-UHFFFAOYSA-N
MW561.63 g/mol
LogP5.06
Rot. Bonds5

About N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126673524) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126673524
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC NameN-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1
InChIInChI=1S/C28H30F3N3O4S/c1-27(2,3)33-16-22(32-39(36,37)19-14-12-18(13-15-19)38-28(29,30)31)26(35)25(17-33)34-23-10-6-4-8-20(23)21-9-5-7-11-24(21)34/h4-15,22,25-26,32,35H,16-17H2,1-3H3
InChIKeyIETWKXDFXKDWGI-UHFFFAOYSA-N
XLogP5.06
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155083984
tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
CID 166592881
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-yloxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126673571
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 126673524) is N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)N1CC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(O)C(n2c3ccccc3c3ccccc32)C1.
What is the InChIKey of N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IETWKXDFXKDWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-27(2,3)33-16-22(32-39(36,37)19-14-12-18(13-15-19)38-28(29,30)31)26(35)25(17-33)34-23-10-6-4-8-20(23)21-9-5-7-11-24(21)34/h4-15,22,25-26,32,35H,16-17H2,1-3H3.
What are the key properties of N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 561.63 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126673524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).