5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide

C21H21N3O5S — CID 55929633

IUPAC5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
SMILESCc1ccc2oc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2c1
InChIInChI=1S/C21H21N3O5S/c1-14-7-8-18-16(11-14)13-19(29-18)21(26)23-22-20(25)15-5-4-6-17(12-15)30(27,28)24-9-2-3-10-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyDIWXQVFMGZBFQX-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.60
Rot. Bonds4

About 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide

5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide (PubChem CID 55929633) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
PubChem CID55929633
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
SMILESCc1ccc2oc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2c1
InChIInChI=1S/C21H21N3O5S/c1-14-7-8-18-16(11-14)13-19(29-18)21(26)23-22-20(25)15-5-4-6-17(12-15)30(27,28)24-9-2-3-10-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyDIWXQVFMGZBFQX-UHFFFAOYSA-N
XLogP2.60
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.60
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-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 29205480
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929837
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)pyridine-3-carbohydrazide
CID 46523062
5-(phenoxymethyl)-N'-(3-piperidin-1-ylsulfonylbenzoyl)furan-2-carbohydrazide
CID 46521441
1-ethyl-2-methyl-N'-(3-piperidin-1-ylsulfonylbenzoyl)benzimidazole-5-carbohydrazide
CID 2465145
3-pyrrolidin-1-ylsulfonyl-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 78838796

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide (CID 55929633) is 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide is Cc1ccc2oc(C(=O)NNC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)cc2c1.
What is the InChIKey of 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is DIWXQVFMGZBFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-14-7-8-18-16(11-14)13-19(29-18)21(26)23-22-20(25)15-5-4-6-17(12-15)30(27,28)24-9-2-3-10-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide?
5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 427.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 55929633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).