4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

C26H27N3O4S2 — CID 41235075

IUPAC4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc12
InChIInChI=1S/C26H27N3O4S2/c1-4-33-22-11-8-12-23-24(22)27-26(34-23)28-25(30)20-13-15-21(16-14-20)35(31,32)29(18(2)3)17-19-9-6-5-7-10-19/h5-16,18H,4,17H2,1-3H3,(H,27,28,30)
InChIKeyWWXJADIAQIVWKJ-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.55
Rot. Bonds9

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41235075) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID41235075
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc12
InChIInChI=1S/C26H27N3O4S2/c1-4-33-22-11-8-12-23-24(22)27-26(34-23)28-25(30)20-13-15-21(16-14-20)35(31,32)29(18(2)3)17-19-9-6-5-7-10-19/h5-16,18H,4,17H2,1-3H3,(H,27,28,30)
InChIKeyWWXJADIAQIVWKJ-UHFFFAOYSA-N
XLogP5.55
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 5009412
4-[benzyl(methyl)sulfamoyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41235454
4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41235498
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2152308
4-[benzyl(methyl)sulfamoyl]-N-(4-bromo-1,3-benzothiazol-2-yl)benzamide
CID 41235456
4-[benzyl(propan-2-yl)sulfamoyl]-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzamide
CID 43947094
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16833532
4-[benzyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 18563794
4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methyl-2-pyridinyl)benzamide
CID 7153842
4-[benzyl(propan-2-yl)sulfamoyl]-N-naphthalen-1-ylbenzamide
CID 16833704
4-[benzyl(propan-2-yl)sulfamoyl]-N-[5-(3,4,5-triethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4228503
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 41235075) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)nc12.
What is the InChIKey of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is WWXJADIAQIVWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-4-33-22-11-8-12-23-24(22)27-26(34-23)28-25(30)20-13-15-21(16-14-20)35(31,32)29(18(2)3)17-19-9-6-5-7-10-19/h5-16,18H,4,17H2,1-3H3,(H,27,28,30).
What are the key properties of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide?
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 509.65 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).