4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

C18H21F3N4O4S — CID 167090127

IUPAC4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)cc1
InChIInChI=1S/C18H21F3N4O4S/c19-18(20,21)13-10-23-17(24-11-6-8-12(9-7-11)30(22,27)28)25-16(13)29-15-5-3-1-2-4-14(15)26/h6-10,14-15,26H,1-5H2,(H2,22,27,28)(H,23,24,25)
InChIKeyBHEVXPKVRPTJTA-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.96
Rot. Bonds5

About 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 167090127) has the molecular formula C18H21F3N4O4S and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID167090127
Molecular FormulaC18H21F3N4O4S
Molecular Weight446.45 g/mol
Exact Mass446.12
IUPAC Name4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)cc1
InChIInChI=1S/C18H21F3N4O4S/c19-18(20,21)13-10-23-17(24-11-6-8-12(9-7-11)30(22,27)28)25-16(13)29-15-5-3-1-2-4-14(15)26/h6-10,14-15,26H,1-5H2,(H2,22,27,28)(H,23,24,25)
InChIKeyBHEVXPKVRPTJTA-UHFFFAOYSA-N
XLogP2.96
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330
4-[[4-(5,5-difluoro-2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300346
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 177300453
4-[[5-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonamide
CID 167090231
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 167090127) is 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(OC3CCCCCC3O)n2)cc1.
What is the InChIKey of 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is BHEVXPKVRPTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4S/c19-18(20,21)13-10-23-17(24-11-6-8-12(9-7-11)30(22,27)28)25-16(13)29-15-5-3-1-2-4-14(15)26/h6-10,14-15,26H,1-5H2,(H2,22,27,28)(H,23,24,25).
What are the key properties of 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 446.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167090127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).