N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide

C16H16N2O3S2 — CID 56789220

IUPACN-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)Nc1nc2c(ccc3ccccc32)s1)S(C)(=O)=O
InChIInChI=1S/C16H16N2O3S2/c1-16(2,23(3,20)21)14(19)18-15-17-13-11-7-5-4-6-10(11)8-9-12(13)22-15/h4-9H,1-3H3,(H,17,18,19)
InChIKeyGOSWYDQHEFIBLS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.21
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide

N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide (PubChem CID 56789220) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide
PubChem CID56789220
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)Nc1nc2c(ccc3ccccc32)s1)S(C)(=O)=O
InChIInChI=1S/C16H16N2O3S2/c1-16(2,23(3,20)21)14(19)18-15-17-13-11-7-5-4-6-10(11)8-9-12(13)22-15/h4-9H,1-3H3,(H,17,18,19)
InChIKeyGOSWYDQHEFIBLS-UHFFFAOYSA-N
XLogP3.21
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide (CID 56789220) is N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)Nc1nc2c(ccc3ccccc32)s1)S(C)(=O)=O.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is GOSWYDQHEFIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-16(2,23(3,20)21)14(19)18-15-17-13-11-7-5-4-6-10(11)8-9-12(13)22-15/h4-9H,1-3H3,(H,17,18,19).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide?
N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 348.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 56789220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).