4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide

C21H23F2N5O4S — CID 167090134

IUPAC4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)(F)C3)cc2)nc1O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C21H23F2N5O4S/c22-21(23)9-15(10-21)28-33(30,31)16-7-5-14(6-8-16)26-20-25-12-13(11-24)19(27-20)32-18-4-2-1-3-17(18)29/h5-8,12,15,17-18,28-29H,1-4,9-10H2,(H,25,26,27)/t17-,18+/m0/s1
InChIKeyFXGNWCXJPANYOD-ZWKOTPCHSA-N
MW479.51 g/mol
LogP2.85
Rot. Bonds7

About 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide

4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide (PubChem CID 167090134) has the molecular formula C21H23F2N5O4S and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
PubChem CID167090134
Molecular FormulaC21H23F2N5O4S
Molecular Weight479.51 g/mol
Exact Mass479.14
IUPAC Name4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
SMILESN#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)(F)C3)cc2)nc1O[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C21H23F2N5O4S/c22-21(23)9-15(10-21)28-33(30,31)16-7-5-14(6-8-16)26-20-25-12-13(11-24)19(27-20)32-18-4-2-1-3-17(18)29/h5-8,12,15,17-18,28-29H,1-4,9-10H2,(H,25,26,27)/t17-,18+/m0/s1
InChIKeyFXGNWCXJPANYOD-ZWKOTPCHSA-N
XLogP2.85
TPSA137.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide with MolForge

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Related Compounds

4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
CID 167089961
4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
CID 10155937
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-[[5-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 167090041
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?
The IUPAC name of 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide (CID 167090134) is 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide is N#Cc1cnc(Nc2ccc(S(=O)(=O)NC3CC(F)(F)C3)cc2)nc1O[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?
The InChIKey is FXGNWCXJPANYOD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23F2N5O4S/c22-21(23)9-15(10-21)28-33(30,31)16-7-5-14(6-8-16)26-20-25-12-13(11-24)19(27-20)32-18-4-2-1-3-17(18)29/h5-8,12,15,17-18,28-29H,1-4,9-10H2,(H,25,26,27)/t17-,18+/m0/s1.
What are the key properties of 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide?
4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide has a molecular weight of 479.51 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide is sourced from PubChem (CID 167090134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).