2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide

C15H22N2O5S2 — CID 8842048

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
SMILESCC(C)c1ccc(S(=O)(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O5S2/c1-11(2)13-3-5-14(6-4-13)24(21,22)17-16-15(18)9-12-7-8-23(19,20)10-12/h3-6,11-12,17H,7-10H2,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyNJAXXBZQTYMWIF-GFCCVEGCSA-N
MW374.48 g/mol
LogP0.94
Rot. Bonds6

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide

2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide (PubChem CID 8842048) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
PubChem CID8842048
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
SMILESCC(C)c1ccc(S(=O)(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O5S2/c1-11(2)13-3-5-14(6-4-13)24(21,22)17-16-15(18)9-12-7-8-23(19,20)10-12/h3-6,11-12,17H,7-10H2,1-2H3,(H,16,18)/t12-/m1/s1
InChIKeyNJAXXBZQTYMWIF-GFCCVEGCSA-N
XLogP0.94
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
CID 55428858
N-cyclopropyl-4-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]sulfamoyl]benzenesulfonamide
CID 42949070
N'-(3,4-dimethylphenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842017
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
N'-(2-chlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842103
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9188283
N'-(2,3-dichlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842075
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-hydroxy-4-propan-2-ylbenzohydrazide
CID 55822290
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide (CID 8842048) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide is CC(C)c1ccc(S(=O)(=O)NNC(=O)C[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
The InChIKey is NJAXXBZQTYMWIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-11(2)13-3-5-14(6-4-13)24(21,22)17-16-15(18)9-12-7-8-23(19,20)10-12/h3-6,11-12,17H,7-10H2,1-2H3,(H,16,18)/t12-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide has a molecular weight of 374.48 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide is sourced from PubChem (CID 8842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).