N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

C20H20FN3O4S — CID 9093836

IUPACN'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(/C=C/c1cccc(F)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20FN3O4S/c21-17-7-3-5-15(13-17)9-10-19(25)22-23-20(26)16-6-4-8-18(14-16)29(27,28)24-11-1-2-12-24/h3-10,13-14H,1-2,11-12H2,(H,22,25)(H,23,26)/b10-9+
InChIKeyNLHPQKURLMLAMO-MDZDMXLPSA-N
MW417.46 g/mol
LogP2.08
Rot. Bonds5

About N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 9093836) has the molecular formula C20H20FN3O4S and a molecular weight of 417.46 g/mol. Its IUPAC name is N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID9093836
Molecular FormulaC20H20FN3O4S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC NameN'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(/C=C/c1cccc(F)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20FN3O4S/c21-17-7-3-5-15(13-17)9-10-19(25)22-23-20(26)16-6-4-8-18(14-16)29(27,28)24-11-1-2-12-24/h3-10,13-14H,1-2,11-12H2,(H,22,25)(H,23,26)/b10-9+
InChIKeyNLHPQKURLMLAMO-MDZDMXLPSA-N
XLogP2.08
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.08
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

N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-3-piperidin-1-ylsulfonylbenzohydrazide
CID 39754933
N'-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]benzohydrazide
CID 6071604
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 46523062
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
N-[1-(4-fluorophenyl)ethylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3295556
3-pyrrolidin-1-ylsulfonyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 35507212
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 9093836) is N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is O=C(/C=C/c1cccc(F)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is NLHPQKURLMLAMO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20FN3O4S/c21-17-7-3-5-15(13-17)9-10-19(25)22-23-20(26)16-6-4-8-18(14-16)29(27,28)24-11-1-2-12-24/h3-10,13-14H,1-2,11-12H2,(H,22,25)(H,23,26)/b10-9+.
What are the key properties of N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 417.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 9093836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).