N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C13H17F3N2O4S — CID 126691146

IUPACN-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESN[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-8-4-6-9(7-5-8)23(20,21)18-11-3-1-2-10(17)12(11)19/h4-7,10-12,18-19H,1-3,17H2/t10-,11+,12+/m0/s1
InChIKeyLHVIEVJUZXGFAE-QJPTWQEYSA-N
MW354.35 g/mol
LogP1.10
Rot. Bonds4

About N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 126691146) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID126691146
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC NameN-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESN[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C13H17F3N2O4S/c14-13(15,16)22-8-4-6-9(7-5-8)23(20,21)18-11-3-1-2-10(17)12(11)19/h4-7,10-12,18-19H,1-3,17H2/t10-,11+,12+/m0/s1
InChIKeyLHVIEVJUZXGFAE-QJPTWQEYSA-N
XLogP1.10
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 155061379
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-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123192782
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
N-[(2R)-3-(3,6-dicyanocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134403567
N-[(1R,2R)-3-(3-fluorocarbazol-9-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 134402065
2-amino-6-phenoxazin-10-ylcyclohexan-1-ol;N,N-diethylethanamine;N-(2-hydroxy-3-phenoxazin-10-ylcyclohexyl)-4-(trifluoromethoxy)benzenesulfonamide;4-methylbenzenesulfonyl chloride
CID 157421463
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-(2-aminocyclopentyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63252615
N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480865
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-methoxybenzenesulfonamide
CID 110125489

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 126691146) is N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is N[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LHVIEVJUZXGFAE-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c14-13(15,16)22-8-4-6-9(7-5-8)23(20,21)18-11-3-1-2-10(17)12(11)19/h4-7,10-12,18-19H,1-3,17H2/t10-,11+,12+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 354.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-3-amino-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 126691146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).