3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide

C20H16N2O3S2 — CID 7202553

IUPAC3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H16N2O3S2/c23-18(12-13-27(24,25)15-7-2-1-3-8-15)21-20-22-19-16-9-5-4-6-14(16)10-11-17(19)26-20/h1-11H,12-13H2,(H,21,22,23)
InChIKeyWSVMGPPFKANDJS-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.25
Rot. Bonds5

About 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide

3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide (PubChem CID 7202553) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
PubChem CID7202553
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C20H16N2O3S2/c23-18(12-13-27(24,25)15-7-2-1-3-8-15)21-20-22-19-16-9-5-4-6-14(16)10-11-17(19)26-20/h1-11H,12-13H2,(H,21,22,23)
InChIKeyWSVMGPPFKANDJS-UHFFFAOYSA-N
XLogP4.25
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
3-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)propanamide
CID 18560845
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
4-(benzenesulfonyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)butanamide
CID 16823704
3-(benzenesulfonyl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]propanamide
CID 19584138
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
N-benzo[e][1,3]benzothiazol-2-yl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 8781141
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7254392
3-(benzenesulfonyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 7189641

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide (CID 7202553) is 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
The InChIKey is WSVMGPPFKANDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-18(12-13-27(24,25)15-7-2-1-3-8-15)21-20-22-19-16-9-5-4-6-14(16)10-11-17(19)26-20/h1-11H,12-13H2,(H,21,22,23).
What are the key properties of 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide?
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide has a molecular weight of 396.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide is sourced from PubChem (CID 7202553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).