N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide

C15H20ClN3O4S — CID 97331514

IUPACN-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C15H20ClN3O4S/c16-11-3-1-2-4-12(11)17-15(21)19-7-5-18(6-8-19)13-9-24(22,23)10-14(13)20/h1-4,13-14,20H,5-10H2,(H,17,21)/t13-,14+/m0/s1
InChIKeyCOACEOVBEYFNLS-UONOGXRCSA-N
MW373.86 g/mol
LogP0.65
Rot. Bonds2

About N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide

N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide (PubChem CID 97331514) has the molecular formula C15H20ClN3O4S and a molecular weight of 373.86 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
PubChem CID97331514
Molecular FormulaC15H20ClN3O4S
Molecular Weight373.86 g/mol
Exact Mass373.09
IUPAC NameN-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C15H20ClN3O4S/c16-11-3-1-2-4-12(11)17-15(21)19-7-5-18(6-8-19)13-9-24(22,23)10-14(13)20/h1-4,13-14,20H,5-10H2,(H,17,21)/t13-,14+/m0/s1
InChIKeyCOACEOVBEYFNLS-UONOGXRCSA-N
XLogP0.65
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(3S,4R)-4-(2-chloroanilino)-1,1-dioxothiolan-3-ol
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4-[(2R)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
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4-cyclopentyl-N-(2,3-dichlorophenyl)piperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide (CID 97331514) is N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide is O=C(Nc1ccccc1Cl)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide?
The InChIKey is COACEOVBEYFNLS-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20ClN3O4S/c16-11-3-1-2-4-12(11)17-15(21)19-7-5-18(6-8-19)13-9-24(22,23)10-14(13)20/h1-4,13-14,20H,5-10H2,(H,17,21)/t13-,14+/m0/s1.
What are the key properties of N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide?
N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide has a molecular weight of 373.86 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 97331514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).