3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide

C17H23N3O5S — CID 9218962

IUPAC3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H23N3O5S/c21-15(10-12-26(24,25)14-7-3-1-4-8-14)18-19-16(22)13-20-11-6-2-5-9-17(20)23/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,21)(H,19,22)
InChIKeyJFBVJVSMTSIKFQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP0.40
Rot. Bonds6

About 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide

3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide (PubChem CID 9218962) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
PubChem CID9218962
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NNC(=O)CN1CCCCCC1=O
InChIInChI=1S/C17H23N3O5S/c21-15(10-12-26(24,25)14-7-3-1-4-8-14)18-19-16(22)13-20-11-6-2-5-9-17(20)23/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,21)(H,19,22)
InChIKeyJFBVJVSMTSIKFQ-UHFFFAOYSA-N
XLogP0.40
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.40
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'-[2-(2-oxoazepan-1-yl)acetyl]-3-phenylpropanehydrazide
CID 9218984
4-methylsulfonyl-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218921
2-(2-oxoazepan-1-yl)-N-phenylmethoxyacetamide
CID 47116839
1-[[2-(2-oxoazepan-1-yl)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 8677167
2-(4-fluorophenyl)-N'-[2-(2-oxoazocan-1-yl)acetyl]acetohydrazide
CID 55738531
3-(benzenesulfonyl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 3163464
N-(2-amino-2-phenylethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 119528362
dimethyl-[(1R)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]-1-phenylethyl]azanium
CID 9464030
N-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]sulfonylbenzamide
CID 142011693
4-(methoxymethyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 8623673
4-(3,4-dimethylphenyl)-4-oxo-N'-[2-(2-oxoazepan-1-yl)acetyl]butanehydrazide
CID 9186151
1-(2-methylphenyl)-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8654421

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide?
The IUPAC name of 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide (CID 9218962) is 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide.
What is the SMILES notation for 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide?
The canonical SMILES for 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide is O=C(CCS(=O)(=O)c1ccccc1)NNC(=O)CN1CCCCCC1=O.
What is the InChIKey of 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide?
The InChIKey is JFBVJVSMTSIKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-15(10-12-26(24,25)14-7-3-1-4-8-14)18-19-16(22)13-20-11-6-2-5-9-17(20)23/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,21)(H,19,22).
What are the key properties of 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide?
3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide has a molecular weight of 381.45 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N'-[2-(2-oxoazepan-1-yl)acetyl]propanehydrazide is sourced from PubChem (CID 9218962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).