N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

C22H25N3O5S — CID 4786821

IUPACN'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(COc1ccc2c(c1)CCC2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25N3O5S/c26-21(15-30-19-9-6-16-4-3-5-18(16)14-19)23-24-22(27)17-7-10-20(11-8-17)31(28,29)25-12-1-2-13-25/h6-11,14H,1-5,12-13,15H2,(H,23,26)(H,24,27)
InChIKeyMPKGSTJRQVSMGZ-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.80
Rot. Bonds6

About N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide

N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (PubChem CID 4786821) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
PubChem CID4786821
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide
SMILESO=C(COc1ccc2c(c1)CCC2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H25N3O5S/c26-21(15-30-19-9-6-16-4-3-5-18(16)14-19)23-24-22(27)17-7-10-20(11-8-17)31(28,29)25-12-1-2-13-25/h6-11,14H,1-5,12-13,15H2,(H,23,26)(H,24,27)
InChIKeyMPKGSTJRQVSMGZ-UHFFFAOYSA-N
XLogP1.80
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.80
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

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N'-[2-(3-methylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 30872420
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7577932
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
4-ethoxy-N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 26187390
dimethyl 5-[[2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 45372217
N-benzyl-3-[[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]carbamoyl]benzenesulfonamide
CID 4790967
N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-2-methylbenzohydrazide
CID 9220922
N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
N-(2-hydroxyethyl)-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 3544806
2-[4-(azepan-1-ylsulfonyl)phenoxy]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43875081
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-[2-(2-ethoxyphenoxy)acetyl]benzohydrazide
CID 16547816
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The IUPAC name of N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide (CID 4786821) is N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide.
What is the SMILES notation for N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The canonical SMILES for N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is O=C(COc1ccc2c(c1)CCC2)NNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
The InChIKey is MPKGSTJRQVSMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-21(15-30-19-9-6-16-4-3-5-18(16)14-19)23-24-22(27)17-7-10-20(11-8-17)31(28,29)25-12-1-2-13-25/h6-11,14H,1-5,12-13,15H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide?
N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide has a molecular weight of 443.53 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-4-pyrrolidin-1-ylsulfonylbenzohydrazide is sourced from PubChem (CID 4786821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).