N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide

C16H16N2O3S2 — CID 9189850

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-18(11-16-17-14-5-3-4-6-15(14)22-16)23(19,20)13-9-7-12(21-2)8-10-13/h3-10H,11H2,1-2H3
InChIKeyCHKKNVCWEPTUBH-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.13
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide

N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 9189850) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
PubChem CID9189850
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-18(11-16-17-14-5-3-4-6-15(14)22-16)23(19,20)13-9-7-12(21-2)8-10-13/h3-10H,11H2,1-2H3
InChIKeyCHKKNVCWEPTUBH-UHFFFAOYSA-N
XLogP3.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
CID 9189865
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 9189911
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-methoxy-N-methylbenzenesulfonamide
CID 27664981
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
4-methoxy-N-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110715752
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17445300
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide (CID 9189850) is N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is CHKKNVCWEPTUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-18(11-16-17-14-5-3-4-6-15(14)22-16)23(19,20)13-9-7-12(21-2)8-10-13/h3-10H,11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 348.45 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 9189850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).