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

C21H25N3O3S2 — CID 2152728

IUPAC4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC)cc1
InChIInChI=1S/C21H25N3O3S2/c1-4-6-15-23(3)29(26,27)17-13-11-16(12-14-17)20(25)22-21-24(5-2)18-9-7-8-10-19(18)28-21/h7-14H,4-6,15H2,1-3H3/b22-21-
InChIKeyNSECZPCIIOARMW-DQRAZIAOSA-N
MW431.58 g/mol
LogP3.88
Rot. Bonds7

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

4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 2152728) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID2152728
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC)cc1
InChIInChI=1S/C21H25N3O3S2/c1-4-6-15-23(3)29(26,27)17-13-11-16(12-14-17)20(25)22-21-24(5-2)18-9-7-8-10-19(18)28-21/h7-14H,4-6,15H2,1-3H3/b22-21-
InChIKeyNSECZPCIIOARMW-DQRAZIAOSA-N
XLogP3.88
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3349276
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2155563
ethyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3633502
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
4-[butyl(methyl)sulfamoyl]-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 3491895
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060293
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
4-[butyl(methyl)sulfamoyl]-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4656838
4-[butyl(methyl)sulfamoyl]-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41136407
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4196231

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 2152728) is 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CC)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NSECZPCIIOARMW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-4-6-15-23(3)29(26,27)17-13-11-16(12-14-17)20(25)22-21-24(5-2)18-9-7-8-10-19(18)28-21/h7-14H,4-6,15H2,1-3H3/b22-21-.
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 431.58 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2152728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).