1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea

C17H21ClN4O4S — CID 156508595

IUPAC1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCc1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C17H21ClN4O4S/c1-10(2)13-8-12(18)7-11(3)15(13)20-17(23)21-27(24,25)14-9-19-22-5-4-6-26-16(14)22/h7-10H,4-6H2,1-3H3,(H2,20,21,23)
InChIKeyJMOAZYOIMUMIER-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea

1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (PubChem CID 156508595) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
PubChem CID156508595
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
SMILESCc1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2
InChIInChI=1S/C17H21ClN4O4S/c1-10(2)13-8-12(18)7-11(3)15(13)20-17(23)21-27(24,25)14-9-19-22-5-4-6-26-16(14)22/h7-10H,4-6H2,1-3H3,(H2,20,21,23)
InChIKeyJMOAZYOIMUMIER-UHFFFAOYSA-N
XLogP3.26
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(2-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)sulfonyl]urea
CID 167549536
1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
CID 158550098
1-(4-chloro-6-propan-2-ylpyrimidin-2-yl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
CID 156636398
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135240787
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463
1-[1-(2,2-difluoroethyl)-3,5-di(propan-2-yl)pyrazol-4-yl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea
CID 153395839
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 165169361
1-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 158303620
1-[S-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 160516232
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,4-tetrahydroacridin-9-yl)urea;1,2,3,4-tetrahydroacridin-9-amine
CID 159529965
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(6-morpholin-4-ylpyrazin-2-yl)sulfonylurea
CID 137404286
1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-(3,6-dimethoxypyridazin-4-yl)sulfonylurea
CID 155076475

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The IUPAC name of 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea (CID 156508595) is 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea.
What is the SMILES notation for 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The canonical SMILES for 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is Cc1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.
What is the InChIKey of 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
The InChIKey is JMOAZYOIMUMIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-10(2)13-8-12(18)7-11(3)15(13)20-17(23)21-27(24,25)14-9-19-22-5-4-6-26-16(14)22/h7-10H,4-6H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea?
1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea has a molecular weight of 412.90 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-6-propan-2-ylphenyl)-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea is sourced from PubChem (CID 156508595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).