4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide

C17H15N5O3S — CID 10155937

IUPAC4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
SMILESC#CCOc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C#N
InChIInChI=1S/C17H15N5O3S/c1-2-9-25-16-12(10-18)11-19-17(21-16)20-13-5-7-15(8-6-13)26(23,24)22-14-3-4-14/h1,5-8,11,14,22H,3-4,9H2,(H,19,20,21)
InChIKeyZJESSFBOVVWLRI-UHFFFAOYSA-N
MW369.41 g/mol
LogP1.54
Rot. Bonds7

About 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide

4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide (PubChem CID 10155937) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
PubChem CID10155937
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide
SMILESC#CCOc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C#N
InChIInChI=1S/C17H15N5O3S/c1-2-9-25-16-12(10-18)11-19-17(21-16)20-13-5-7-15(8-6-13)26(23,24)22-14-3-4-14/h1,5-8,11,14,22H,3-4,9H2,(H,19,20,21)
InChIKeyZJESSFBOVVWLRI-UHFFFAOYSA-N
XLogP1.54
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
4-[[5-cyano-4-[(1R,2S)-2-hydroxycyclohexyl]oxypyrimidin-2-yl]amino]-N-(3,3-difluorocyclobutyl)benzenesulfonamide
CID 167090134
4-[[5-ethynyl-4-(2-hydroxycyclohexyl)oxypyrimidin-2-yl]amino]-N-(3-fluorocyclobutyl)benzenesulfonamide
CID 167089961
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[(5-cyano-4-propan-2-yloxypyrimidin-2-yl)amino]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 10180071
4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
CID 177052137
4-[(4-amino-5-cyanopyrimidin-2-yl)amino]benzenesulfonyl fluoride
CID 22393274
4-[[5-cyano-4-(cyclopropylamino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 10111725
N-cyclobutyl-4-(pyrimidin-2-ylamino)benzenesulfonamide
CID 142660407
4-[[5-cyano-4-(cyclopropylmethylamino)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 69182272
N-cyclopropyl-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167187670
4-cyano-N-[4-(cyclopropylsulfamoyl)phenyl]benzenesulfonamide
CID 24602920

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide (CID 10155937) is 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide is C#CCOc1nc(Nc2ccc(S(=O)(=O)NC3CC3)cc2)ncc1C#N.
What is the InChIKey of 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide?
The InChIKey is ZJESSFBOVVWLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-2-9-25-16-12(10-18)11-19-17(21-16)20-13-5-7-15(8-6-13)26(23,24)22-14-3-4-14/h1,5-8,11,14,22H,3-4,9H2,(H,19,20,21).
What are the key properties of 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide?
4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide has a molecular weight of 369.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyano-4-prop-2-ynoxypyrimidin-2-yl)amino]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 10155937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).