N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H22F4N2O4S — CID 134402065

IUPACN-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC(n2c3ccccc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F4N2O4S/c26-15-8-13-22-19(14-15)18-4-1-2-6-21(18)31(22)23-7-3-5-20(24(23)32)30-36(33,34)17-11-9-16(10-12-17)35-25(27,28)29/h1-2,4,6,8-14,20,23-24,30,32H,3,5,7H2/t20-,23?,24+/m1/s1
InChIKeyCBCIOYDKUDZYPL-MCGLMZNDSA-N
MW522.52 g/mol
LogP5.27
Rot. Bonds5

About N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 134402065) has the molecular formula C25H22F4N2O4S and a molecular weight of 522.52 g/mol. Its IUPAC name is N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID134402065
Molecular FormulaC25H22F4N2O4S
Molecular Weight522.52 g/mol
Exact Mass522.12
IUPAC NameN-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCCC(n2c3ccccc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F4N2O4S/c26-15-8-13-22-19(14-15)18-4-1-2-6-21(18)31(22)23-7-3-5-20(24(23)32)30-36(33,34)17-11-9-16(10-12-17)35-25(27,28)29/h1-2,4,6,8-14,20,23-24,30,32H,3,5,7H2/t20-,23?,24+/m1/s1
InChIKeyCBCIOYDKUDZYPL-MCGLMZNDSA-N
XLogP5.27
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
N-[(3R,4R,5S)-5-(3,6-difluorocarbazol-9-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694177
9-[2-hydroxy-3-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexyl]carbazole-3-carbonitrile
CID 166592881
N-(1-tert-butyl-5-carbazol-9-yl-4-hydroxypiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 126673524
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
N-[(3S,4S,5R)-5-(3-butylcarbazol-9-yl)-4-hydroxypiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155083984
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
4-chloro-N-[(2R)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxycyclohexyl]benzenesulfonamide
CID 155061442
N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126691146
N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 134402065) is N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CCCC(n2c3ccccc3c3cc(F)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CBCIOYDKUDZYPL-MCGLMZNDSA-N. The full InChI is InChI=1S/C25H22F4N2O4S/c26-15-8-13-22-19(14-15)18-4-1-2-6-21(18)31(22)23-7-3-5-20(24(23)32)30-36(33,34)17-11-9-16(10-12-17)35-25(27,28)29/h1-2,4,6,8-14,20,23-24,30,32H,3,5,7H2/t20-,23?,24+/m1/s1.
What are the key properties of N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 522.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 134402065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).