(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide

C20H21N3O5S — CID 9086388

IUPAC(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21N3O5S/c24-19(21-22-20(25)18-13-15-5-1-2-6-17(15)28-18)14-7-9-16(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10,18H,3-4,11-13H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyUFPXQVXCPFIUSE-SFHVURJKSA-N
MW415.47 g/mol
LogP1.24
Rot. Bonds4

About (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide

(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide (PubChem CID 9086388) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
PubChem CID9086388
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21N3O5S/c24-19(21-22-20(25)18-13-15-5-1-2-6-17(15)28-18)14-7-9-16(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10,18H,3-4,11-13H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyUFPXQVXCPFIUSE-SFHVURJKSA-N
XLogP1.24
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.24
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

3-[[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
CID 9085488
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 9087045
1-(4-chlorophenyl)sulfonyl-N'-(4-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carbohydrazide
CID 3192879
[(2S)-2,3-dihydro-1-benzofuran-2-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9087018
(2R)-N'-(3-nitrobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 8867215
5-chloro-N'-(3-morpholin-4-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 24513762
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
(2R)-N'-(2-fluorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9084789
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
(3S)-N'-(4-methylbenzoyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473922
N'-benzoyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carbohydrazide
CID 7809293
(2S)-N'-(2,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide
CID 9087960

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The IUPAC name of (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide (CID 9086388) is (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The canonical SMILES for (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide is O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide?
The InChIKey is UFPXQVXCPFIUSE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21N3O5S/c24-19(21-22-20(25)18-13-15-5-1-2-6-17(15)28-18)14-7-9-16(10-8-14)29(26,27)23-11-3-4-12-23/h1-2,5-10,18H,3-4,11-13H2,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide?
(2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide has a molecular weight of 415.47 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-2,3-dihydro-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 9086388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).