3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide

C21H24ClN3O4S — CID 34572984

IUPAC3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c22-18-10-8-16(9-11-18)14-20(26)23-24-21(27)17-6-5-7-19(15-17)30(28,29)25-12-3-1-2-4-13-25/h5-11,15H,1-4,12-14H2,(H,23,26)(H,24,27)
InChIKeyQDMPMKOVLHHMGV-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.91
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide

3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide (PubChem CID 34572984) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
PubChem CID34572984
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
SMILESO=C(Cc1ccc(Cl)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H24ClN3O4S/c22-18-10-8-16(9-11-18)14-20(26)23-24-21(27)17-6-5-7-19(15-17)30(28,29)25-12-3-1-2-4-13-25/h5-11,15H,1-4,12-14H2,(H,23,26)(H,24,27)
InChIKeyQDMPMKOVLHHMGV-UHFFFAOYSA-N
XLogP2.91
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
2-chloro-N'-[2-(4-chlorophenyl)acetyl]-5-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 55348670
N'-[2-(2-methoxyphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093828
N-[5-chloro-2-(hydroxymethyl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 118695311
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
4-fluoro-N'-(2-phenylacetyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 26863667
3,5-dichloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 26654250
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
N'-[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 11919734

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide (CID 34572984) is 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide is O=C(Cc1ccc(Cl)cc1)NNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide?
The InChIKey is QDMPMKOVLHHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c22-18-10-8-16(9-11-18)14-20(26)23-24-21(27)17-6-5-7-19(15-17)30(28,29)25-12-3-1-2-4-13-25/h5-11,15H,1-4,12-14H2,(H,23,26)(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide?
3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide has a molecular weight of 449.96 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide is sourced from PubChem (CID 34572984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).