4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C16H20N4O4S — CID 167090041

IUPAC4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1O[C@@H]1CCC[C@@H]1O
InChIInChI=1S/C16H20N4O4S/c1-10-9-18-16(20-15(10)24-14-4-2-3-13(14)21)19-11-5-7-12(8-6-11)25(17,22)23/h5-9,13-14,21H,2-4H2,1H3,(H2,17,22,23)(H,18,19,20)/t13-,14+/m0/s1
InChIKeyUGHLOFSFUSXPNA-UONOGXRCSA-N
MW364.43 g/mol
LogP1.47
Rot. Bonds5

About 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 167090041) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID167090041
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1O[C@@H]1CCC[C@@H]1O
InChIInChI=1S/C16H20N4O4S/c1-10-9-18-16(20-15(10)24-14-4-2-3-13(14)21)19-11-5-7-12(8-6-11)25(17,22)23/h5-9,13-14,21H,2-4H2,1H3,(H2,17,22,23)(H,18,19,20)/t13-,14+/m0/s1
InChIKeyUGHLOFSFUSXPNA-UONOGXRCSA-N
XLogP1.47
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(difluoromethyl)-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171581919
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[4-(2-hydroxycyclopentyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167089954
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[4-[(1R,2S)-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090060
4-[[4-(2-hydroxycyclohexyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090243
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035
4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
CID 171990668
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 167090041) is 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1O[C@@H]1CCC[C@@H]1O.
What is the InChIKey of 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UGHLOFSFUSXPNA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-10-9-18-16(20-15(10)24-14-4-2-3-13(14)21)19-11-5-7-12(8-6-11)25(17,22)23/h5-9,13-14,21H,2-4H2,1H3,(H2,17,22,23)(H,18,19,20)/t13-,14+/m0/s1.
What are the key properties of 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 364.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1R,2S)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167090041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).