N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C24H29F3N2O4S — CID 156809540

IUPACN-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(N2CCCCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O4S/c25-24(26,27)33-19-11-13-20(14-12-19)34(31,32)28-16-18-8-5-10-22(23(18)30)29-15-4-3-7-17-6-1-2-9-21(17)29/h1-2,6,9,11-14,18,22-23,28,30H,3-5,7-8,10,15-16H2/t18?,22?,23-/m1/s1
InChIKeyHABQLDQQVOBSKQ-UWFXLKAESA-N
MW498.57 g/mol
LogP4.24
Rot. Bonds6

About N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 156809540) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID156809540
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC NameN-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCC1CCCC(N2CCCCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O4S/c25-24(26,27)33-19-11-13-20(14-12-19)34(31,32)28-16-18-8-5-10-22(23(18)30)29-15-4-3-7-17-6-1-2-9-21(17)29/h1-2,6,9,11-14,18,22-23,28,30H,3-5,7-8,10,15-16H2/t18?,22?,23-/m1/s1
InChIKeyHABQLDQQVOBSKQ-UWFXLKAESA-N
XLogP4.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 99903578
N-[[(1R,2S)-2-phenylcyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 171593436
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90619256
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxypropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71259385
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
N-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123192782
(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592831
(1R,2R,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592700

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 156809540) is N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCC1CCCC(N2CCCCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HABQLDQQVOBSKQ-UWFXLKAESA-N. The full InChI is InChI=1S/C24H29F3N2O4S/c25-24(26,27)33-19-11-13-20(14-12-19)34(31,32)28-16-18-8-5-10-22(23(18)30)29-15-4-3-7-17-6-1-2-9-21(17)29/h1-2,6,9,11-14,18,22-23,28,30H,3-5,7-8,10,15-16H2/t18?,22?,23-/m1/s1.
What are the key properties of N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-hydroxy-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 156809540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).