N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide

C15H14N2O4S3 — CID 46534623

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2s1
InChIInChI=1S/C15H14N2O4S3/c1-10-16-14-8-3-11(9-15(14)22-10)17-24(20,21)13-6-4-12(5-7-13)23(2,18)19/h3-9,17H,1-2H3
InChIKeyDWJXUYJRCDLRKI-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.81
Rot. Bonds4

About N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide

N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide (PubChem CID 46534623) has the molecular formula C15H14N2O4S3 and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
PubChem CID46534623
Molecular FormulaC15H14N2O4S3
Molecular Weight382.49 g/mol
Exact Mass382.01
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2s1
InChIInChI=1S/C15H14N2O4S3/c1-10-16-14-8-3-11(9-15(14)22-10)17-24(20,21)13-6-4-12(5-7-13)23(2,18)19/h3-9,17H,1-2H3
InChIKeyDWJXUYJRCDLRKI-UHFFFAOYSA-N
XLogP2.81
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
3-bromo-4-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 4816108
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839978
N-(2-methyl-1,3-benzothiazol-6-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 16803037
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504
4-(benzenesulfonamido)-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 24636272
N-(2-methyl-1,3-benzothiazol-6-yl)ethenesulfonamide
CID 143666508
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 2118309
N-[6-[(4-methylsulfonylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 172862972
N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3865821
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150
N-[4-(6-methoxypyridazin-3-yl)phenyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 7553647

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide (CID 46534623) is N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide is Cc1nc2ccc(NS(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide?
The InChIKey is DWJXUYJRCDLRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S3/c1-10-16-14-8-3-11(9-15(14)22-10)17-24(20,21)13-6-4-12(5-7-13)23(2,18)19/h3-9,17H,1-2H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 46534623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).