N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide

C17H18N2O2S2 — CID 9189865

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C17H18N2O2S2/c1-12-8-9-14(10-13(12)2)23(20,21)19(3)11-17-18-15-6-4-5-7-16(15)22-17/h4-10H,11H2,1-3H3
InChIKeyNECKCANLFKWECP-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.73
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide (PubChem CID 9189865) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
PubChem CID9189865
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1C
InChIInChI=1S/C17H18N2O2S2/c1-12-8-9-14(10-13(12)2)23(20,21)19(3)11-17-18-15-6-4-5-7-16(15)22-17/h4-10H,11H2,1-3H3
InChIKeyNECKCANLFKWECP-UHFFFAOYSA-N
XLogP3.73
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
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
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38040224
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-2-chloro-N-methylbenzenesulfonamide
CID 27664967
6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-diethylpyridine-3-sulfonamide
CID 8568025
4-(1,3-benzothiazol-2-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]butanamide
CID 8896882
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 55526362
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 8803248

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide (CID 9189865) is N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)Cc2nc3ccccc3s2)cc1C.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide?
The InChIKey is NECKCANLFKWECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-12-8-9-14(10-13(12)2)23(20,21)19(3)11-17-18-15-6-4-5-7-16(15)22-17/h4-10H,11H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide?
N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide has a molecular weight of 346.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N,3,4-trimethylbenzenesulfonamide is sourced from PubChem (CID 9189865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).