N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C17H23N3O5S — CID 7688075

IUPACN'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@@H]3CCCO3)cc21
InChIInChI=1S/C17H23N3O5S/c1-26(23,24)20-8-2-4-12-6-7-13(10-15(12)20)19-17(22)16(21)18-11-14-5-3-9-25-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyCGEFNQBVPZJKEJ-AWEZNQCLSA-N
MW381.45 g/mol
LogP0.63
Rot. Bonds4

About N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 7688075) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID7688075
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC NameN'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@@H]3CCCO3)cc21
InChIInChI=1S/C17H23N3O5S/c1-26(23,24)20-8-2-4-12-6-7-13(10-15(12)20)19-17(22)16(21)18-11-14-5-3-9-25-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1
InChIKeyCGEFNQBVPZJKEJ-AWEZNQCLSA-N
XLogP0.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-3-(oxolan-2-ylmethyl)urea
CID 91812701
N-[[(2R)-oxolan-2-yl]methyl]-N'-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 41192837
N'-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7586576
N-(3-hydroxypropyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688066
N-(2,2-diethoxyethyl)-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 7688082
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
1-(oxolan-2-ylmethyl)-3-(1-propylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)urea
CID 91812719
N'-(3-chloro-4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7256111
2-cyclopropyl-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)propanamide
CID 110622787
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 121085929
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)oxamide
CID 90605271
N-benzyl-N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)oxamide
CID 7658096

Frequently Asked Questions

What is the IUPAC name of N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 7688075) is N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide is CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NC[C@@H]3CCCO3)cc21.
What is the InChIKey of N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is CGEFNQBVPZJKEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-26(23,24)20-8-2-4-12-6-7-13(10-15(12)20)19-17(22)16(21)18-11-14-5-3-9-25-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1.
What are the key properties of N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 381.45 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 7688075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).