3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

C23H20N2O3S2 — CID 12005977

IUPAC3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H20N2O3S2/c1-16-7-12-20-21(15-16)29-23(25-20)17-8-10-18(11-9-17)24-22(26)13-14-30(27,28)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,26)
InChIKeyGIFAHHVUDCKIJC-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.07
Rot. Bonds6

About 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide

3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (PubChem CID 12005977) has the molecular formula C23H20N2O3S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
PubChem CID12005977
Molecular FormulaC23H20N2O3S2
Molecular Weight436.56 g/mol
Exact Mass436.09
IUPAC Name3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1
InChIInChI=1S/C23H20N2O3S2/c1-16-7-12-20-21(15-16)29-23(25-20)17-8-10-18(11-9-17)24-22(26)13-14-30(27,28)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,26)
InChIKeyGIFAHHVUDCKIJC-UHFFFAOYSA-N
XLogP5.07
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.07
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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide (CID 12005977) is 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is Cc1ccc2nc(-c3ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc3)sc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
The InChIKey is GIFAHHVUDCKIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S2/c1-16-7-12-20-21(15-16)29-23(25-20)17-8-10-18(11-9-17)24-22(26)13-14-30(27,28)19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,24,26).
What are the key properties of 3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide?
3-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide has a molecular weight of 436.56 g/mol, XLogP of 5.07, 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-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide is sourced from PubChem (CID 12005977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).