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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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).