4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C18H23N5O4S3 — CID 3562858

IUPAC4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)CCn1ccnc1C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O4S3/c1-2-29(24,25)13-12-22-11-8-19-18(22)14-6-9-23(10-7-14)30(26,27)16-5-3-4-15-17(16)21-28-20-15/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3
InChIKeySNBRAYMZWFIAFH-UHFFFAOYSA-N
MW469.61 g/mol
LogP1.89
Rot. Bonds7

About 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 3562858) has the molecular formula C18H23N5O4S3 and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID3562858
Molecular FormulaC18H23N5O4S3
Molecular Weight469.61 g/mol
Exact Mass469.09
IUPAC Name4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCS(=O)(=O)CCn1ccnc1C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H23N5O4S3/c1-2-29(24,25)13-12-22-11-8-19-18(22)14-6-9-23(10-7-14)30(26,27)16-5-3-4-15-17(16)21-28-20-15/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3
InChIKeySNBRAYMZWFIAFH-UHFFFAOYSA-N
XLogP1.89
TPSA115.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole with MolForge

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Related Compounds

1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidine
CID 3857418
4-(4-pyridin-4-ylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 22585591
4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 97416558
4-[(3S)-3-(3-ethylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 95110352
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
4-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 92501464
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]ethanamine
CID 103976004
1-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 63263791
(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-3,4-diol
CID 56898413
4-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 121197780
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 3562858) is 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is CCS(=O)(=O)CCn1ccnc1C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is SNBRAYMZWFIAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S3/c1-2-29(24,25)13-12-22-11-8-19-18(22)14-6-9-23(10-7-14)30(26,27)16-5-3-4-15-17(16)21-28-20-15/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3.
What are the key properties of 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 469.61 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2-ethylsulfonylethyl)imidazol-2-yl]piperidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 3562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).