N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide

C21H25N3O3S2 — CID 46452295

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-5-14(2)23-29(26,27)17-12-10-16(11-13-17)21(25)24(4)15(3)20-22-18-8-6-7-9-19(18)28-20/h6-15,23H,5H2,1-4H3
InChIKeyRRGTYCUAMDUEKC-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.21
Rot. Bonds7

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide (PubChem CID 46452295) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
PubChem CID46452295
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
SMILESCCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-5-14(2)23-29(26,27)17-12-10-16(11-13-17)21(25)24(4)15(3)20-22-18-8-6-7-9-19(18)28-20/h6-15,23H,5H2,1-4H3
InChIKeyRRGTYCUAMDUEKC-UHFFFAOYSA-N
XLogP4.21
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 46787802
ethyl N-[4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylcarbamoyl]phenyl]carbamate
CID 9469564
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylnaphthalene-2-carboxamide
CID 8820294
N-(1-aminopropan-2-yl)-4-(butan-2-ylsulfamoyl)-N-methylbenzamide
CID 119584388
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9468745
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16600618
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-6-chloro-N-methylpyridine-3-carboxamide
CID 9406160
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 25391439
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 45354760
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4-chlorophenyl)sulfamoyl]-N-methylbenzamide
CID 25493934
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 41104946

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide (CID 46452295) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide is CCC(C)NS(=O)(=O)c1ccc(C(=O)N(C)C(C)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
The InChIKey is RRGTYCUAMDUEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-5-14(2)23-29(26,27)17-12-10-16(11-13-17)21(25)24(4)15(3)20-22-18-8-6-7-9-19(18)28-20/h6-15,23H,5H2,1-4H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide has a molecular weight of 431.58 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(butan-2-ylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 46452295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).