N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide

C23H28ClN3O4S2 — CID 3551279

IUPACN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C23H28ClN3O4S2/c1-15(2)12-27(13-16(3)4)33(29,30)19-9-10-20-21(11-19)32-23(25-20)26-22(28)14-31-18-7-5-17(24)6-8-18/h5-11,15-16H,12-14H2,1-4H3,(H,25,26,28)
InChIKeyBIAZLRUFULNTGA-UHFFFAOYSA-N
MW510.08 g/mol
LogP5.27
Rot. Bonds10

About N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide

N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide (PubChem CID 3551279) has the molecular formula C23H28ClN3O4S2 and a molecular weight of 510.08 g/mol. Its IUPAC name is N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
PubChem CID3551279
Molecular FormulaC23H28ClN3O4S2
Molecular Weight510.08 g/mol
Exact Mass509.12
IUPAC NameN-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C23H28ClN3O4S2/c1-15(2)12-27(13-16(3)4)33(29,30)19-9-10-20-21(11-19)32-23(25-20)26-22(28)14-31-18-7-5-17(24)6-8-18/h5-11,15-16H,12-14H2,1-4H3,(H,25,26,28)
InChIKeyBIAZLRUFULNTGA-UHFFFAOYSA-N
XLogP5.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.08
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[bis(prop-2-enyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 5220978
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-chloroacetamide
CID 3368893
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 3310020
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 4168126
2-(2,4-dichlorophenoxy)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 3581706
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 3301503
2-(3-chlorophenoxy)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 19174332
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-(dimethylamino)benzamide
CID 3310017

Frequently Asked Questions

What is the IUPAC name of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide (CID 3551279) is N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
The InChIKey is BIAZLRUFULNTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S2/c1-15(2)12-27(13-16(3)4)33(29,30)19-9-10-20-21(11-19)32-23(25-20)26-22(28)14-31-18-7-5-17(24)6-8-18/h5-11,15-16H,12-14H2,1-4H3,(H,25,26,28).
What are the key properties of N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide?
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 510.08 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 3551279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).