N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide

C20H24N4O3S2 — CID 1179399

IUPACN-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)(C)C)cc3s2)c1
InChIInChI=1S/C20H24N4O3S2/c1-20(2,3)23-29(26,27)15-9-10-16-17(12-15)28-19(21-16)22-18(25)13-7-6-8-14(11-13)24(4)5/h6-12,23H,1-5H3,(H,21,22,25)
InChIKeyOURXMEHVYKBFAF-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.69
Rot. Bonds5

About N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide

N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide (PubChem CID 1179399) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
PubChem CID1179399
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC NameN-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide
SMILESCN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)(C)C)cc3s2)c1
InChIInChI=1S/C20H24N4O3S2/c1-20(2,3)23-29(26,27)15-9-10-16-17(12-15)28-19(21-16)22-18(25)13-7-6-8-14(11-13)24(4)5/h6-12,23H,1-5H3,(H,21,22,25)
InChIKeyOURXMEHVYKBFAF-UHFFFAOYSA-N
XLogP3.69
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide?
The IUPAC name of N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide (CID 1179399) is N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide.
What is the SMILES notation for N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide?
The canonical SMILES for N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide is CN(C)c1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)NC(C)(C)C)cc3s2)c1.
What is the InChIKey of N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide?
The InChIKey is OURXMEHVYKBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-20(2,3)23-29(26,27)15-9-10-16-17(12-15)28-19(21-16)22-18(25)13-7-6-8-14(11-13)24(4)5/h6-12,23H,1-5H3,(H,21,22,25).
What are the key properties of N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide?
N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide has a molecular weight of 432.57 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(tert-butylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(dimethylamino)benzamide is sourced from PubChem (CID 1179399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).