3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide

C22H18N2O3S2 — CID 12005897

IUPAC3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O3S2/c25-21(14-15-29(26,27)18-6-2-1-3-7-18)23-17-12-10-16(11-13-17)22-24-19-8-4-5-9-20(19)28-22/h1-13H,14-15H2,(H,23,25)
InChIKeyLDYNUQMYVUEJNR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.77
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide

3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 12005897) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID12005897
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N2O3S2/c25-21(14-15-29(26,27)18-6-2-1-3-7-18)23-17-12-10-16(11-13-17)22-24-19-8-4-5-9-20(19)28-22/h1-13H,14-15H2,(H,23,25)
InChIKeyLDYNUQMYVUEJNR-UHFFFAOYSA-N
XLogP4.77
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide (CID 12005897) is 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide is O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is LDYNUQMYVUEJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c25-21(14-15-29(26,27)18-6-2-1-3-7-18)23-17-12-10-16(11-13-17)22-24-19-8-4-5-9-20(19)28-22/h1-13H,14-15H2,(H,23,25).
What are the key properties of 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide?
3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 12005897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).