4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

C24H30FN3O3S2 — CID 4080202

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H30FN3O3S2/c1-6-28-21-12-9-19(25)13-22(21)32-24(28)26-23(29)18-7-10-20(11-8-18)33(30,31)27(14-16(2)3)15-17(4)5/h7-13,16-17H,6,14-15H2,1-5H3/b26-24-
InChIKeyWNHMZUJWKKDRCT-LCUIJRPUSA-N
MW491.65 g/mol
LogP4.91
Rot. Bonds8

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4080202) has the molecular formula C24H30FN3O3S2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4080202
Molecular FormulaC24H30FN3O3S2
Molecular Weight491.65 g/mol
Exact Mass491.17
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(F)ccc21
InChIInChI=1S/C24H30FN3O3S2/c1-6-28-21-12-9-19(25)13-22(21)32-24(28)26-23(29)18-7-10-20(11-8-18)33(30,31)27(14-16(2)3)15-17(4)5/h7-13,16-17H,6,14-15H2,1-5H3/b26-24-
InChIKeyWNHMZUJWKKDRCT-LCUIJRPUSA-N
XLogP4.91
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(dimethylsulfamoyl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984872
methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3471688
4-acetyl-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4190703
methyl 2-[4-(diethylsulfamoyl)benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 2152608
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3577819
4-bromo-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 2104887
4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979716
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 5180068
4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2158782
4-cyano-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4100552
4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 4672343
N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide
CID 2159241

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide (CID 4080202) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is WNHMZUJWKKDRCT-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H30FN3O3S2/c1-6-28-21-12-9-19(25)13-22(21)32-24(28)26-23(29)18-7-10-20(11-8-18)33(30,31)27(14-16(2)3)15-17(4)5/h7-13,16-17H,6,14-15H2,1-5H3/b26-24-.
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 491.65 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4080202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).