2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide

C21H25N5O3S2 — CID 155693552

IUPAC2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ccnc(=O)[nH]2)ccc1-c1cnc(C2CCCCC2)s1
InChIInChI=1S/C21H25N5O3S2/c1-2-24-31(28,29)18-12-15(25-19-10-11-22-21(27)26-19)8-9-16(18)17-13-23-20(30-17)14-6-4-3-5-7-14/h8-14,24H,2-7H2,1H3,(H2,22,25,26,27)
InChIKeyHEWATQNSRVFHEX-UHFFFAOYSA-N
MW459.60 g/mol
LogP3.98
Rot. Bonds7

About 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide

2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide (PubChem CID 155693552) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide
PubChem CID155693552
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ccnc(=O)[nH]2)ccc1-c1cnc(C2CCCCC2)s1
InChIInChI=1S/C21H25N5O3S2/c1-2-24-31(28,29)18-12-15(25-19-10-11-22-21(27)26-19)8-9-16(18)17-13-23-20(30-17)14-6-4-3-5-7-14/h8-14,24H,2-7H2,1H3,(H2,22,25,26,27)
InChIKeyHEWATQNSRVFHEX-UHFFFAOYSA-N
XLogP3.98
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide?
The IUPAC name of 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide (CID 155693552) is 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide is CCNS(=O)(=O)c1cc(Nc2ccnc(=O)[nH]2)ccc1-c1cnc(C2CCCCC2)s1.
What is the InChIKey of 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide?
The InChIKey is HEWATQNSRVFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-2-24-31(28,29)18-12-15(25-19-10-11-22-21(27)26-19)8-9-16(18)17-13-23-20(30-17)14-6-4-3-5-7-14/h8-14,24H,2-7H2,1H3,(H2,22,25,26,27).
What are the key properties of 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide?
2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide has a molecular weight of 459.60 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-1,3-thiazol-5-yl)-N-ethyl-5-[(2-oxo-1H-pyrimidin-6-yl)amino]benzenesulfonamide is sourced from PubChem (CID 155693552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).