[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

C20H26N4O3S2 — CID 24559893

IUPAC[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=CC1C(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1(C)C
InChIInChI=1S/C20H26N4O3S2/c1-13(2)12-14-17(20(14,3)4)19(25)23-8-10-24(11-9-23)29(26,27)16-7-5-6-15-18(16)22-28-21-15/h5-7,12,14,17H,8-11H2,1-4H3
InChIKeyYRCGBSCQYNDNDB-UHFFFAOYSA-N
MW434.59 g/mol
LogP2.76
Rot. Bonds4

About [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone

[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (PubChem CID 24559893) has the molecular formula C20H26N4O3S2 and a molecular weight of 434.59 g/mol. Its IUPAC name is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
PubChem CID24559893
Molecular FormulaC20H26N4O3S2
Molecular Weight434.59 g/mol
Exact Mass434.14
IUPAC Name[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone
SMILESCC(C)=CC1C(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1(C)C
InChIInChI=1S/C20H26N4O3S2/c1-13(2)12-14-17(20(14,3)4)19(25)23-8-10-24(11-9-23)29(26,27)16-7-5-6-15-18(16)22-28-21-15/h5-7,12,14,17H,8-11H2,1-4H3
InChIKeyYRCGBSCQYNDNDB-UHFFFAOYSA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

azepan-1-yl-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]methanone
CID 20853463
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-cyclohexylideneethanone
CID 60573623
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-morpholin-2-ylmethanone
CID 119686787
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145484
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methanone
CID 96542131
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
(E)-1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 42570659
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
[(3S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-3-yl]-[(3R,5R)-3,5-dimethylpiperidin-1-yl]methanone
CID 124771846
trans-(1R,2R)-2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]cyclohexan-1-ol
CID 155959795
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 29128175

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The IUPAC name of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone (CID 24559893) is [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The canonical SMILES for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is CC(C)=CC1C(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)C1(C)C.
What is the InChIKey of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
The InChIKey is YRCGBSCQYNDNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S2/c1-13(2)12-14-17(20(14,3)4)19(25)23-8-10-24(11-9-23)29(26,27)16-7-5-6-15-18(16)22-28-21-15/h5-7,12,14,17H,8-11H2,1-4H3.
What are the key properties of [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone?
[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone has a molecular weight of 434.59 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanone is sourced from PubChem (CID 24559893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).