N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

C28H30F3N3O4S — CID 155083984

IUPACN-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCc1ccc2c(c1)c1ccccc1n2[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C28H30F3N3O4S/c1-2-3-6-18-9-14-25-22(15-18)21-7-4-5-8-24(21)34(25)26-17-32-16-23(27(26)35)33-39(36,37)20-12-10-19(11-13-20)38-28(29,30)31/h4-5,7-15,23,26-27,32-33,35H,2-3,6,16-17H2,1H3/t23-,26+,27+/m0/s1
InChIKeyGKHUNLUKUAQAKY-HUROMRQRSA-N
MW561.63 g/mol
LogP4.89
Rot. Bonds8

About N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 155083984) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID155083984
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC NameN-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCCCc1ccc2c(c1)c1ccccc1n2[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C28H30F3N3O4S/c1-2-3-6-18-9-14-25-22(15-18)21-7-4-5-8-24(21)34(25)26-17-32-16-23(27(26)35)33-39(36,37)20-12-10-19(11-13-20)38-28(29,30)31/h4-5,7-15,23,26-27,32-33,35H,2-3,6,16-17H2,1H3/t23-,26+,27+/m0/s1
InChIKeyGKHUNLUKUAQAKY-HUROMRQRSA-N
XLogP4.89
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.89
H-Bond Donors ≤ 53
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-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 126673524
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
N-[(3R,4R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-[(3R,4R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158285854
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
CID 166592881
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
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
acetaldehyde;bis(N-[(3S,4S,5R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);tris(N-[(3S,4S,5R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide);methyl acetate;propan-2-one
CID 159905176
(3R,4S,5S)-3-(3,6-dichlorocarbazol-9-yl)-5-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]oxan-4-ol
CID 166592503

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 155083984) is N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CCCCc1ccc2c(c1)c1ccccc1n2[C@@H]1CNC[C@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@H]1O.
What is the InChIKey of N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is GKHUNLUKUAQAKY-HUROMRQRSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-2-3-6-18-9-14-25-22(15-18)21-7-4-5-8-24(21)34(25)26-17-32-16-23(27(26)35)33-39(36,37)20-12-10-19(11-13-20)38-28(29,30)31/h4-5,7-15,23,26-27,32-33,35H,2-3,6,16-17H2,1H3/t23-,26+,27+/m0/s1.
What are the key properties of N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 561.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 155083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).