4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide

C16H21N3O5S — CID 9218921

IUPAC4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C16H21N3O5S/c1-25(23,24)13-8-6-12(7-9-13)16(22)18-17-14(20)11-19-10-4-2-3-5-15(19)21/h6-9H,2-5,10-11H2,1H3,(H,17,20)(H,18,22)
InChIKeyFLQQOXBQPATWQF-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.25
Rot. Bonds4

About 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide

4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide (PubChem CID 9218921) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
PubChem CID9218921
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
SMILESCS(=O)(=O)c1ccc(C(=O)NNC(=O)CN2CCCCCC2=O)cc1
InChIInChI=1S/C16H21N3O5S/c1-25(23,24)13-8-6-12(7-9-13)16(22)18-17-14(20)11-19-10-4-2-3-5-15(19)21/h6-9H,2-5,10-11H2,1H3,(H,17,20)(H,18,22)
InChIKeyFLQQOXBQPATWQF-UHFFFAOYSA-N
XLogP0.25
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.25
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

4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
N'-[2-(2-oxoazepan-1-yl)acetyl]-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9185791
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218965
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727549
3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
CID 9218962
N-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]sulfonylbenzamide
CID 142011693
4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
CID 9186151
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
5-chloro-2-fluoro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9093083
N'-[2-(4-tert-butylphenoxy)acetyl]-2-(2-oxoazepan-1-yl)acetohydrazide
CID 9218948
3,4-dichloro-N-[2-oxo-2-[2-[2-(2-oxoazepan-1-yl)acetyl]hydrazinyl]ethyl]benzamide
CID 9218955
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-4-methylsulfonylbenzohydrazide
CID 4792234

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The IUPAC name of 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide (CID 9218921) is 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide.
What is the SMILES notation for 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The canonical SMILES for 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide is CS(=O)(=O)c1ccc(C(=O)NNC(=O)CN2CCCCCC2=O)cc1.
What is the InChIKey of 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
The InChIKey is FLQQOXBQPATWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-25(23,24)13-8-6-12(7-9-13)16(22)18-17-14(20)11-19-10-4-2-3-5-15(19)21/h6-9H,2-5,10-11H2,1H3,(H,17,20)(H,18,22).
What are the key properties of 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide?
4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide has a molecular weight of 367.43 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide is sourced from PubChem (CID 9218921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).