N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide

C20H27ClN4O6S — CID 41130072

IUPACN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
SMILESO=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O6S/c21-15-5-7-16(8-6-15)32(29,30)25-12-3-13-31-18(25)14-23-20(28)19(27)22-9-2-11-24-10-1-4-17(24)26/h5-8,18H,1-4,9-14H2,(H,22,27)(H,23,28)/t18-/m1/s1
InChIKeyKTAMCOGNWKZWHM-GOSISDBHSA-N
MW486.98 g/mol
LogP0.32
Rot. Bonds8

About N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide

N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (PubChem CID 41130072) has the molecular formula C20H27ClN4O6S and a molecular weight of 486.98 g/mol. Its IUPAC name is N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
PubChem CID41130072
Molecular FormulaC20H27ClN4O6S
Molecular Weight486.98 g/mol
Exact Mass486.13
IUPAC NameN'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
SMILESO=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN4O6S/c21-15-5-7-16(8-6-15)32(29,30)25-12-3-13-31-18(25)14-23-20(28)19(27)22-9-2-11-24-10-1-4-17(24)26/h5-8,18H,1-4,9-14H2,(H,22,27)(H,23,28)/t18-/m1/s1
InChIKeyKTAMCOGNWKZWHM-GOSISDBHSA-N
XLogP0.32
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18561520
N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18561370
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-imidazol-1-ylpropyl)oxamide
CID 40785491
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 3467637
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140326

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The IUPAC name of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide (CID 41130072) is N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide.
What is the SMILES notation for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The canonical SMILES for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide is O=C(NCCCN1CCCC1=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
The InChIKey is KTAMCOGNWKZWHM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27ClN4O6S/c21-15-5-7-16(8-6-15)32(29,30)25-12-3-13-31-18(25)14-23-20(28)19(27)22-9-2-11-24-10-1-4-17(24)26/h5-8,18H,1-4,9-14H2,(H,22,27)(H,23,28)/t18-/m1/s1.
What are the key properties of N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide?
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide has a molecular weight of 486.98 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide is sourced from PubChem (CID 41130072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).