N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide

C22H26N4O3S2 — CID 20944877

IUPACN-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(=O)N3CCN(C)CC3)Cc3ccccc3)cc2s1
InChIInChI=1S/C22H26N4O3S2/c1-17-23-20-9-8-19(14-21(20)30-17)31(28,29)26(15-18-6-4-3-5-7-18)16-22(27)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyCVEVIXICDGVURJ-UHFFFAOYSA-N
MW458.61 g/mol
LogP2.57
Rot. Bonds6

About N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide

N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 20944877) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID20944877
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC NameN-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(=O)N3CCN(C)CC3)Cc3ccccc3)cc2s1
InChIInChI=1S/C22H26N4O3S2/c1-17-23-20-9-8-19(14-21(20)30-17)31(28,29)26(15-18-6-4-3-5-7-18)16-22(27)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyCVEVIXICDGVURJ-UHFFFAOYSA-N
XLogP2.57
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclopropylacetamide
CID 20944874
N-benzyl-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 3779168
2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-cyclohexylacetamide
CID 20944864
4-methyl-N-[(3-methylphenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1301338
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N,2-dimethyl-1,3-benzothiazole-6-sulfonamide
CID 3245703
1-(4-benzylpiperazin-1-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]propan-1-one
CID 6625811
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 122175716

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide (CID 20944877) is N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide is Cc1nc2ccc(S(=O)(=O)N(CC(=O)N3CCN(C)CC3)Cc3ccccc3)cc2s1.
What is the InChIKey of N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is CVEVIXICDGVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-17-23-20-9-8-19(14-21(20)30-17)31(28,29)26(15-18-6-4-3-5-7-18)16-22(27)25-12-10-24(2)11-13-25/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide?
N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 458.61 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 20944877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).