1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea

C16H23N3O4S — CID 91812701

IUPAC1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-8-2-4-12-6-7-13(10-15(12)19)18-16(20)17-11-14-5-3-9-23-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H2,17,18,20)
InChIKeyHDKQXLLJKVOAAS-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.70
Rot. Bonds4

About 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 91812701) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
PubChem CID91812701
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21
InChIInChI=1S/C16H23N3O4S/c1-24(21,22)19-8-2-4-12-6-7-13(10-15(12)19)18-16(20)17-11-14-5-3-9-23-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H2,17,18,20)
InChIKeyHDKQXLLJKVOAAS-UHFFFAOYSA-N
XLogP1.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7688075
1-(oxolan-2-ylmethyl)-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 91812719
1-[4-(methanesulfonamido)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 108875185
N-[[(2R)-oxolan-2-yl]methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 41192837
1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
CID 91812735
1-[(4-fluorophenyl)methyl]-3-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)urea
CID 30372783
N'-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7586576
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94783824
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94167086
N-(3-hydroxypropyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688066
1-(2-methylpropyl)-3-(1-methylsulfonyl-2,3-dihydroindol-6-yl)urea
CID 46386241

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea (CID 91812701) is 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea is CS(=O)(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21.
What is the InChIKey of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is HDKQXLLJKVOAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-24(21,22)19-8-2-4-12-6-7-13(10-15(12)19)18-16(20)17-11-14-5-3-9-23-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H2,17,18,20).
What are the key properties of 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea?
1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 353.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 91812701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).