2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide

C17H26N2O5S2 — CID 55428858

IUPAC2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
SMILESCC(C)CCc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O5S2/c1-13(2)3-4-14-5-7-16(8-6-14)26(23,24)19-18-17(20)11-15-9-10-25(21,22)12-15/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,18,20)
InChIKeyLMFZCEJPEXKZEN-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.41
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide

2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide (PubChem CID 55428858) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
PubChem CID55428858
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
SMILESCC(C)CCc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O5S2/c1-13(2)3-4-14-5-7-16(8-6-14)26(23,24)19-18-17(20)11-15-9-10-25(21,22)12-15/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,18,20)
InChIKeyLMFZCEJPEXKZEN-UHFFFAOYSA-N
XLogP1.41
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.41
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

2-[(3S)-1,1-dioxothiolan-3-yl]-N'-(4-propan-2-ylphenyl)sulfonylacetohydrazide
CID 8842048
2-[(3R)-1,1-dioxothiolan-3-yl]-N'-(4-methylphenyl)sulfonylacetohydrazide
CID 7223056
N'-[4-[(2R)-butan-2-yl]phenyl]sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842054
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
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9188283
methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate
CID 39769688
N'-(2-chlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842103
N'-(2,3-dichlorophenyl)sulfonyl-2-[(3R)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 8842075
N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-4-propan-2-ylbenzohydrazide
CID 8938663
(2S)-2-(4-chlorophenyl)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methylbutanehydrazide
CID 8939037

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide (CID 55428858) is 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide is CC(C)CCc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide?
The InChIKey is LMFZCEJPEXKZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-13(2)3-4-14-5-7-16(8-6-14)26(23,24)19-18-17(20)11-15-9-10-25(21,22)12-15/h5-8,13,15,19H,3-4,9-12H2,1-2H3,(H,18,20).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide?
2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide has a molecular weight of 402.54 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide is sourced from PubChem (CID 55428858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).