3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

C26H27N3O3S2 — CID 100742609

IUPAC3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)CC2)c1C
InChIInChI=1S/C26H27N3O3S2/c1-19-7-6-10-23(20(19)2)27-13-15-28(16-14-27)34(31,32)22-11-12-24-25(17-22)33-26(30)29(24)18-21-8-4-3-5-9-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeySMPGNZKHPWYXFW-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.24
Rot. Bonds5

About 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one

3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (PubChem CID 100742609) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
PubChem CID100742609
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
SMILESCc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)CC2)c1C
InChIInChI=1S/C26H27N3O3S2/c1-19-7-6-10-23(20(19)2)27-13-15-28(16-14-27)34(31,32)22-11-12-24-25(17-22)33-26(30)29(24)18-21-8-4-3-5-9-21/h3-12,17H,13-16,18H2,1-2H3
InChIKeySMPGNZKHPWYXFW-UHFFFAOYSA-N
XLogP4.24
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
3-[(4-chlorophenyl)methyl]-6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100751144
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
3-benzyl-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3-benzothiazol-2-one
CID 100740124
3-benzyl-6-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1,3-benzothiazol-2-one
CID 100741913
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3-propyl-1,3-benzothiazol-2-one
CID 53075128
3-[(2-chlorophenyl)methyl]-6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-one
CID 100754031
3-benzyl-6-methyl-1,3-benzothiazol-2-one
CID 54248181
1-(2,3-dimethylphenyl)-4-(4-iodophenyl)sulfonylpiperazine
CID 3590123
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
1-(4-bromophenyl)sulfonyl-4-(2,3-dimethylphenyl)piperazine
CID 1344730
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The IUPAC name of 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one (CID 100742609) is 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The canonical SMILES for 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)CC2)c1C.
What is the InChIKey of 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
The InChIKey is SMPGNZKHPWYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-19-7-6-10-23(20(19)2)27-13-15-28(16-14-27)34(31,32)22-11-12-24-25(17-22)33-26(30)29(24)18-21-8-4-3-5-9-21/h3-12,17H,13-16,18H2,1-2H3.
What are the key properties of 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one?
3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one has a molecular weight of 493.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 100742609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).