N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C16H23N3O5S — CID 7286174

IUPACN-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCO)cc1
InChIInChI=1S/C16H23N3O5S/c1-12-4-6-14(7-5-12)25(23,24)19-9-2-3-13(19)11-18-16(22)15(21)17-8-10-20/h4-7,13,20H,2-3,8-11H2,1H3,(H,17,21)(H,18,22)/t13-/m0/s1
InChIKeySOAXTWRXRJJMDN-ZDUSSCGKSA-N
MW369.44 g/mol
LogP-0.63
Rot. Bonds6

About N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 7286174) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID7286174
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC NameN-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCO)cc1
InChIInChI=1S/C16H23N3O5S/c1-12-4-6-14(7-5-12)25(23,24)19-9-2-3-13(19)11-18-16(22)15(21)17-8-10-20/h4-7,13,20H,2-3,8-11H2,1H3,(H,17,21)(H,18,22)/t13-/m0/s1
InChIKeySOAXTWRXRJJMDN-ZDUSSCGKSA-N
XLogP-0.63
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-cyclopentyl-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286154
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
ethyl 2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-2-oxoacetate
CID 7286192
N'-(2,6-dimethylphenyl)-N-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222490
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574844
N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]benzamide
CID 7286245
N-methyl-N'-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 7280451
N-[2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-hydroxyethyl)oxamide
CID 16822634
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574816

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 7286174) is N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)NCCO)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is SOAXTWRXRJJMDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-12-4-6-14(7-5-12)25(23,24)19-9-2-3-13(19)11-18-16(22)15(21)17-8-10-20/h4-7,13,20H,2-3,8-11H2,1H3,(H,17,21)(H,18,22)/t13-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 369.44 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N'-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 7286174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).