(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

C17H22N2O5S — CID 124753391

IUPAC(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)[C@H]1CC(=O)N(c2ccc(O)cc2)C1
InChIInChI=1S/C17H22N2O5S/c20-15-3-1-14(2-4-15)19-11-13(9-16(19)21)17(22)18-10-12-5-7-25(23,24)8-6-12/h1-4,12-13,20H,5-11H2,(H,18,22)/t13-/m0/s1
InChIKeyLXILJTZXNXNSGD-ZDUSSCGKSA-N
MW366.44 g/mol
LogP0.69
Rot. Bonds4

About (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 124753391) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID124753391
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)CC1)[C@H]1CC(=O)N(c2ccc(O)cc2)C1
InChIInChI=1S/C17H22N2O5S/c20-15-3-1-14(2-4-15)19-11-13(9-16(19)21)17(22)18-10-12-5-7-25(23,24)8-6-12/h1-4,12-13,20H,5-11H2,(H,18,22)/t13-/m0/s1
InChIKeyLXILJTZXNXNSGD-ZDUSSCGKSA-N
XLogP0.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

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Related Compounds

2-[[1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 82043433
1-(4-hydroxyphenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 2955573
1-(4-hydroxyphenyl)-N-(2-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 3159237
1-(4-methoxyphenyl)-5-oxo-N-(piperidin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 122174403
(3S)-1-(4-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7248206
N-(cyclohex-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 48874740
(3R)-1-(4-hydroxyphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 41468767
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
1-(4-hydroxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 74240649
N-[2-(4-hydroxyphenyl)ethyl]-5-oxo-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 108791056
(3S)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124753007
1-cyclopropyl-N-(cyclopropylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 47022144

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 124753391) is (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCC1CCS(=O)(=O)CC1)[C@H]1CC(=O)N(c2ccc(O)cc2)C1.
What is the InChIKey of (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LXILJTZXNXNSGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5S/c20-15-3-1-14(2-4-15)19-11-13(9-16(19)21)17(22)18-10-12-5-7-25(23,24)8-6-12/h1-4,12-13,20H,5-11H2,(H,18,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124753391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).