N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide

C22H25N3O4S — CID 6071604

IUPACN'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c26-21(23-24-22(27)19-8-4-3-5-9-19)15-12-18-10-13-20(14-11-18)30(28,29)25-16-6-1-2-7-17-25/h3-5,8-15H,1-2,6-7,16-17H2,(H,23,26)(H,24,27)/b15-12+
InChIKeyBKWDDVQQGUCZHA-NTCAYCPXSA-N
MW427.53 g/mol
LogP2.73
Rot. Bonds5

About N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide

N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide (PubChem CID 6071604) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
PubChem CID6071604
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
SMILESO=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c26-21(23-24-22(27)19-8-4-3-5-9-19)15-12-18-10-13-20(14-11-18)30(28,29)25-16-6-1-2-7-17-25/h3-5,8-15H,1-2,6-7,16-17H2,(H,23,26)(H,24,27)/b15-12+
InChIKeyBKWDDVQQGUCZHA-NTCAYCPXSA-N
XLogP2.73
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9479737
N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093836
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783033
3-(4-hydroxyphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 146421331
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 46798350
N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 39754933
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide?
The IUPAC name of N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide (CID 6071604) is N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide.
What is the SMILES notation for N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide?
The canonical SMILES for N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide is O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide?
The InChIKey is BKWDDVQQGUCZHA-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H25N3O4S/c26-21(23-24-22(27)19-8-4-3-5-9-19)15-12-18-10-13-20(14-11-18)30(28,29)25-16-6-1-2-7-17-25/h3-5,8-15H,1-2,6-7,16-17H2,(H,23,26)(H,24,27)/b15-12+.
What are the key properties of N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide?
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide has a molecular weight of 427.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide is sourced from PubChem (CID 6071604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).