N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide

C19H22N2O2S2 — CID 3865821

IUPACN-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)cc1
InChIInChI=1S/C19H22N2O2S2/c1-5-19(3,4)14-6-9-16(10-7-14)25(22,23)21-15-8-11-18-17(12-15)20-13(2)24-18/h6-12,21H,5H2,1-4H3
InChIKeyGUJYQUGHYCOHDH-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.09
Rot. Bonds5

About N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide

N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 3865821) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID3865821
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC NameN-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)cc1
InChIInChI=1S/C19H22N2O2S2/c1-5-19(3,4)14-6-9-16(10-7-14)25(22,23)21-15-8-11-18-17(12-15)20-13(2)24-18/h6-12,21H,5H2,1-4H3
InChIKeyGUJYQUGHYCOHDH-UHFFFAOYSA-N
XLogP5.09
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-Benzothiazol-2-yl)-3-methylaniline;methanesulfonic acid
CID 44342073
N,4-Dimethyl-N-(2-methylbenzo[d]thiazol-5-yl)benzenesulfonamide
CID 768655
2-[2-(Toluene-4-sulfonyl)-ethyl]-benzothiazole
CID 773538
5-Benzothiazolamine, 2-(4-aminophenyl)-
CID 754924
2,3,5,6-tetramethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 984111
4-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 1239093
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 3863948
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-2-methylbenzo[d]thiazole-6-sulfonamide
CID 44411807
Benzothiazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
CID 84711
4-[2-(1,3-benzothiazol-2-yl)vinyl]-N,N-diethylbenzenesulfonamide
CID 10451940
2-(4-Pyrrolidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 969751
N-(benzo[d]thiazol-5-yl)-2,5-dimethylbenzenesulfonamide
CID 976409

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide (CID 3865821) is N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)cc1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is GUJYQUGHYCOHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-5-19(3,4)14-6-9-16(10-7-14)25(22,23)21-15-8-11-18-17(12-15)20-13(2)24-18/h6-12,21H,5H2,1-4H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide?
N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 374.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 3865821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).