4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide

C21H26F3N3O3S — CID 89231819

IUPAC4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC(NCc2ccc(O)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-27(31(29,30)18-9-3-15(25)4-10-18)17-7-5-16(6-8-17)26-13-14-2-11-20(28)19(12-14)21(22,23)24/h2-4,9-12,16-17,26,28H,5-8,13,25H2,1H3
InChIKeyHISMJGQRVKZBBH-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.71
Rot. Bonds6

About 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide

4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide (PubChem CID 89231819) has the molecular formula C21H26F3N3O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide
PubChem CID89231819
Molecular FormulaC21H26F3N3O3S
Molecular Weight457.52 g/mol
Exact Mass457.16
IUPAC Name4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC(NCc2ccc(O)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H26F3N3O3S/c1-27(31(29,30)18-9-3-15(25)4-10-18)17-7-5-16(6-8-17)26-13-14-2-11-20(28)19(12-14)21(22,23)24/h2-4,9-12,16-17,26,28H,5-8,13,25H2,1H3
InChIKeyHISMJGQRVKZBBH-UHFFFAOYSA-N
XLogP3.71
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(cyclobutylamino)methyl]-2-(trifluoromethyl)phenol
CID 117219993
4-amino-N-methyl-N-[4-[(1-methylpyrrol-3-yl)methylamino]cyclohexyl]benzenesulfonamide
CID 89231820
4-amino-N-methyl-N-[4-(1,8-naphthyridin-2-ylmethylamino)cyclohexyl]benzenesulfonamide
CID 89231906
4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 63958323
4-[(hydroxyamino)methyl]-2-(trifluoromethyl)phenol
CID 117295399
4-[(cyclopropylamino)methyl]-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60824035
3-amino-N-(4-ethylcyclohexyl)-4-hydroxy-N-methylbenzenesulfonamide
CID 61125446
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]cyclopentane-1-carboxamide
CID 143080621
4-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]benzene-1,2-diol
CID 43434626
1-[4-[(cyclopropylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63319679
N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 69227006
3-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748496

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide (CID 89231819) is 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide is CN(C1CCC(NCc2ccc(O)c(C(F)(F)F)c2)CC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide?
The InChIKey is HISMJGQRVKZBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3S/c1-27(31(29,30)18-9-3-15(25)4-10-18)17-7-5-16(6-8-17)26-13-14-2-11-20(28)19(12-14)21(22,23)24/h2-4,9-12,16-17,26,28H,5-8,13,25H2,1H3.
What are the key properties of 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide?
4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide has a molecular weight of 457.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 89231819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).