N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

C20H23N3O4S — CID 29205480

IUPACN'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCc1ccc(CC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-7-9-16(10-8-15)13-19(24)21-22-20(25)17-5-4-6-18(14-17)28(26,27)23-11-2-3-12-23/h4-10,14H,2-3,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyYXRHKNMJAIXLQH-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.78
Rot. Bonds5

About N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 29205480) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID29205480
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESCc1ccc(CC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-7-9-16(10-8-15)13-19(24)21-22-20(25)17-5-4-6-18(14-17)28(26,27)23-11-2-3-12-23/h4-10,14H,2-3,11-13H2,1H3,(H,21,24)(H,22,25)
InChIKeyYXRHKNMJAIXLQH-UHFFFAOYSA-N
XLogP1.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.78
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

3-(azepan-1-ylsulfonyl)-N'-[2-(4-chlorophenyl)acetyl]benzohydrazide
CID 34572984
N'-[2-(2-methoxyphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 9093828
N'-[2-(4-methoxyphenyl)acetyl]-3-morpholin-4-ylsulfonylbenzohydrazide
CID 43002307
5-methyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 55929633
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
3,5-dimethyl-N'-(3-morpholin-4-ylsulfonylbenzoyl)benzohydrazide
CID 24642744
2,5-dimethyl-N'-(3-pyrrolidin-1-ylsulfonylbenzoyl)furan-3-carbohydrazide
CID 4782675
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
N'-(4-chlorobenzoyl)-3-piperidin-1-ylsulfonylbenzohydrazide
CID 2567588
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(4-methylphenyl)propyl]benzamide
CID 99131768
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 29205480) is N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is Cc1ccc(CC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is YXRHKNMJAIXLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-7-9-16(10-8-15)13-19(24)21-22-20(25)17-5-4-6-18(14-17)28(26,27)23-11-2-3-12-23/h4-10,14H,2-3,11-13H2,1H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 401.49 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenyl)acetyl]-3-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 29205480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).