N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide

C20H23N3O3S2 — CID 46787802

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-4-14(2)22-28(25,26)16-11-9-15(10-12-16)20(24)23(3)13-19-21-17-7-5-6-8-18(17)27-19/h5-12,14,22H,4,13H2,1-3H3
InChIKeyXRBWVBMXDUYGIO-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.65
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide (PubChem CID 46787802) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
PubChem CID46787802
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-4-14(2)22-28(25,26)16-11-9-15(10-12-16)20(24)23(3)13-19-21-17-7-5-6-8-18(17)27-19/h5-12,14,22H,4,13H2,1-3H3
InChIKeyXRBWVBMXDUYGIO-UHFFFAOYSA-N
XLogP3.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(phenylsulfamoyl)benzamide
CID 26419057
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46452295
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-(benzenesulfonamido)propanoate
CID 55941177
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16600618
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41440007
[1-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-oxopropan-2-yl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55941957
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide
CID 24549976
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-phenylmethoxybenzamide
CID 9392276
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 31101180

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide (CID 46787802) is N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide is CCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The InChIKey is XRBWVBMXDUYGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-4-14(2)22-28(25,26)16-11-9-15(10-12-16)20(24)23(3)13-19-21-17-7-5-6-8-18(17)27-19/h5-12,14,22H,4,13H2,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 46787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).