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

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

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Related Compounds

Emzadirib
CID 137542570
N-Benzyl-N-isopropyl-4-(3-thiazol-5-ylmethyl-ureido)-benzenesulfonamide
CID 135231532
US11291655, No A2
CID 137411678
US11291655, No D22
CID 137411766
US11291655, No G3
CID 137411818
US11291655, No C1
CID 137411830
US11291655, No E9
CID 137411838
US11291655, No Q4
CID 137411875
US11291655, No L8
CID 137411922
US11291655, No Q3
CID 137411963
US11291655, No D10
CID 137412058
US11291655, No H8
CID 137412064

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).