5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide

C21H29N5O4S — CID 50823583

IUPAC5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)C(C)NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)ccc2C)CC1
InChIInChI=1S/C21H29N5O4S/c1-4-25-9-11-26(12-10-25)21(27)15(3)24-31(28,29)18-13-17(6-5-14(18)2)19-22-20(30-23-19)16-7-8-16/h5-6,13,15-16,24H,4,7-12H2,1-3H3
InChIKeyCMSKXJLZNZTIIC-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.75
Rot. Bonds7

About 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide

5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 50823583) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide
PubChem CID50823583
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide
SMILESCCN1CCN(C(=O)C(C)NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)ccc2C)CC1
InChIInChI=1S/C21H29N5O4S/c1-4-25-9-11-26(12-10-25)21(27)15(3)24-31(28,29)18-13-17(6-5-14(18)2)19-22-20(30-23-19)16-7-8-16/h5-6,13,15-16,24H,4,7-12H2,1-3H3
InChIKeyCMSKXJLZNZTIIC-UHFFFAOYSA-N
XLogP1.75
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methyl-N-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 92895596
5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methyl-N-[1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-yl]benzenesulfonamide
CID 50823515
(2S)-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]-N-propan-2-ylpropanamide
CID 92895603
(2R)-N-cycloheptyl-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]propanamide
CID 92880619
(2S)-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]-N-(3,5-dimethylphenyl)propanamide
CID 92880630
N-(3-chloro-4-methylphenyl)-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]propanamide
CID 50823775
N-(4-chlorophenyl)-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]propanamide
CID 50823627
2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 50823581
N-(2-chloro-4-fluorophenyl)-2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]propanamide
CID 50823628
2-[[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]sulfonylamino]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 50823584
N-[(2R)-1-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 95063527
5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 46365811

Frequently Asked Questions

What is the IUPAC name of 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide (CID 50823583) is 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide is CCN1CCN(C(=O)C(C)NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)ccc2C)CC1.
What is the InChIKey of 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is CMSKXJLZNZTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-4-25-9-11-26(12-10-25)21(27)15(3)24-31(28,29)18-13-17(6-5-14(18)2)19-22-20(30-23-19)16-7-8-16/h5-6,13,15-16,24H,4,7-12H2,1-3H3.
What are the key properties of 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide?
5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 50823583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).