4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C22H27N3O4S2 — CID 3349276

IUPAC4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOC)cc1
InChIInChI=1S/C22H27N3O4S2/c1-4-5-14-24(2)31(27,28)18-12-10-17(11-13-18)21(26)23-22-25(15-16-29-3)19-8-6-7-9-20(19)30-22/h6-13H,4-5,14-16H2,1-3H3/b23-22-
InChIKeyLVZJXTSBIZWBHY-FCQUAONHSA-N
MW461.61 g/mol
LogP3.51
Rot. Bonds9

About 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3349276) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID3349276
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOC)cc1
InChIInChI=1S/C22H27N3O4S2/c1-4-5-14-24(2)31(27,28)18-12-10-17(11-13-18)21(26)23-22-25(15-16-29-3)19-8-6-7-9-20(19)30-22/h6-13H,4-5,14-16H2,1-3H3/b23-22-
InChIKeyLVZJXTSBIZWBHY-FCQUAONHSA-N
XLogP3.51
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060293
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152728
4-[butyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4192822
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2155563
methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4183345
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
4-[butyl(methyl)sulfamoyl]-N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5068765
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 5049412
ethyl 3-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983801
4-[butyl(methyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136407

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 3349276) is 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOC)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is LVZJXTSBIZWBHY-FCQUAONHSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-4-5-14-24(2)31(27,28)18-12-10-17(11-13-18)21(26)23-22-25(15-16-29-3)19-8-6-7-9-20(19)30-22/h6-13H,4-5,14-16H2,1-3H3/b23-22-.
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 461.61 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3349276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).