4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide

C20H23N3O3S2 — CID 11247081

IUPAC4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CNS(C)(=O)=O)nc3c2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-20(2,3)14-7-5-13(6-8-14)19(24)22-15-9-10-17-16(11-15)23-18(27-17)12-21-28(4,25)26/h5-11,21H,12H2,1-4H3,(H,22,24)
InChIKeyMTTQQDBEMBDZSR-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.90
Rot. Bonds5

About 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide

4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide (PubChem CID 11247081) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide
PubChem CID11247081
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CNS(C)(=O)=O)nc3c2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-20(2,3)14-7-5-13(6-8-14)19(24)22-15-9-10-17-16(11-15)23-18(27-17)12-21-28(4,25)26/h5-11,21H,12H2,1-4H3,(H,22,24)
InChIKeyMTTQQDBEMBDZSR-UHFFFAOYSA-N
XLogP3.90
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide (CID 11247081) is 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc3sc(CNS(C)(=O)=O)nc3c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide?
The InChIKey is MTTQQDBEMBDZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-20(2,3)14-7-5-13(6-8-14)19(24)22-15-9-10-17-16(11-15)23-18(27-17)12-21-28(4,25)26/h5-11,21H,12H2,1-4H3,(H,22,24).
What are the key properties of 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide?
4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide has a molecular weight of 417.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(methanesulfonamidomethyl)-1,3-benzothiazol-5-yl]benzamide is sourced from PubChem (CID 11247081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).