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

C20H24N4O3S2 — CID 100721474

IUPAC3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1
InChIInChI=1S/C20H24N4O3S2/c1-22-9-11-24(12-10-22)16-5-3-15(4-6-16)14-21-29(26,27)17-7-8-18-19(13-17)28-20(25)23(18)2/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyKESOGGZXHNRNPX-UHFFFAOYSA-N
MW432.57 g/mol
LogP1.83
Rot. Bonds5

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

3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100721474) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100721474
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1
InChIInChI=1S/C20H24N4O3S2/c1-22-9-11-24(12-10-22)16-5-3-15(4-6-16)14-21-29(26,27)17-7-8-18-19(13-17)28-20(25)23(18)2/h3-8,13,21H,9-12,14H2,1-2H3
InChIKeyKESOGGZXHNRNPX-UHFFFAOYSA-N
XLogP1.83
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 110405209
3-[(4-chlorophenyl)methyl]-2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-benzothiazole-6-sulfonamide
CID 100752016
3-[(4-chlorophenyl)methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753398
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110405212
3-chloro-4-methoxy-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278352
N-[(4-methylphenyl)methyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075124
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 53278543
N-[3-(4-fluorophenyl)propyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720431
3-[(4-chlorophenyl)methyl]-N-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753232
3-methyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 133234607
N-[(2-ethoxyphenyl)methyl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100719493
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100721474) is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CN1CCN(c2ccc(CNS(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2)CC1.
What is the InChIKey of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is KESOGGZXHNRNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-22-9-11-24(12-10-22)16-5-3-15(4-6-16)14-21-29(26,27)17-7-8-18-19(13-17)28-20(25)23(18)2/h3-8,13,21H,9-12,14H2,1-2H3.
What are the key properties of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 432.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100721474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).