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

C28H30F3N3O4S — CID 126693705

IUPACN-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2[C@H]1CNC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C28H30F3N3O4S/c1-27(2,3)17-8-13-24-21(14-17)20-6-4-5-7-23(20)34(24)25-16-32-15-22(26(25)35)33-39(36,37)19-11-9-18(10-12-19)38-28(29,30)31/h4-14,22,25-26,32-33,35H,15-16H2,1-3H3/t22-,25+,26+/m1/s1
InChIKeyJHNHFQWQVOEUSQ-RZFJZAQRSA-N
MW561.63 g/mol
LogP4.84
Rot. Bonds5

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

N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126693705) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126693705
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC NameN-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2[C@H]1CNC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C28H30F3N3O4S/c1-27(2,3)17-8-13-24-21(14-17)20-6-4-5-7-23(20)34(24)25-16-32-15-22(26(25)35)33-39(36,37)19-11-9-18(10-12-19)38-28(29,30)31/h4-14,22,25-26,32-33,35H,15-16H2,1-3H3/t22-,25+,26+/m1/s1
InChIKeyJHNHFQWQVOEUSQ-RZFJZAQRSA-N
XLogP4.84
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide (CID 126693705) is N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is CC(C)(C)c1ccc2c(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-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is JHNHFQWQVOEUSQ-RZFJZAQRSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-27(2,3)17-8-13-24-21(14-17)20-6-4-5-7-23(20)34(24)25-16-32-15-22(26(25)35)33-39(36,37)19-11-9-18(10-12-19)38-28(29,30)31/h4-14,22,25-26,32-33,35H,15-16H2,1-3H3/t22-,25+,26+/m1/s1.
What are the key properties of N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 561.63 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-5-(3-tert-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126693705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).