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

C21H18N2O3S2 — CID 18585716

IUPAC4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H18N2O3S2/c24-19(11-6-14-28(25,26)16-8-2-1-3-9-16)22-21-23-20-17-10-5-4-7-15(17)12-13-18(20)27-21/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24)
InChIKeyYVRUTFDVSQXVBF-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.64
Rot. Bonds6

About 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide

4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide (PubChem CID 18585716) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide
PubChem CID18585716
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide
SMILESO=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C21H18N2O3S2/c24-19(11-6-14-28(25,26)16-8-2-1-3-9-16)22-21-23-20-17-10-5-4-7-15(17)12-13-18(20)27-21/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24)
InChIKeyYVRUTFDVSQXVBF-UHFFFAOYSA-N
XLogP4.64
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide (CID 18585716) is 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide is O=C(CCCS(=O)(=O)c1ccccc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide?
The InChIKey is YVRUTFDVSQXVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-19(11-6-14-28(25,26)16-8-2-1-3-9-16)22-21-23-20-17-10-5-4-7-15(17)12-13-18(20)27-21/h1-5,7-10,12-13H,6,11,14H2,(H,22,23,24).
What are the key properties of 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide?
4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide has a molecular weight of 410.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylbutanamide is sourced from PubChem (CID 18585716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).