2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C17H21N3O3S2 — CID 113202912

IUPAC2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2c(s1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C17H21N3O3S2/c1-11-20-15-7-4-13(10-16(15)24-11)17(21)19-9-8-12-2-5-14(6-3-12)25(18,22)23/h2-3,5-6,13H,4,7-10H2,1H3,(H,19,21)(H2,18,22,23)
InChIKeyCLUMCCBIXLUYOB-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.56
Rot. Bonds5

About 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113202912) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113202912
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1nc2c(s1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC2
InChIInChI=1S/C17H21N3O3S2/c1-11-20-15-7-4-13(10-16(15)24-11)17(21)19-9-8-12-2-5-14(6-3-12)25(18,22)23/h2-3,5-6,13H,4,7-10H2,1H3,(H,19,21)(H2,18,22,23)
InChIKeyCLUMCCBIXLUYOB-UHFFFAOYSA-N
XLogP1.56
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680730
N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113202844
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680732
N-(2-phenylethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203428
N-(2-phenylethyl)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203155
N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938
2-methyl-N-(2-morpholin-4-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 110680702
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 108792413
N-[2-(4-chlorophenyl)ethyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203301
N-[2-(3-methoxyphenyl)ethyl]-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203035
N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388591
3-amino-6-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 21232418

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113202912) is 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is Cc1nc2c(s1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)CC2.
What is the InChIKey of 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is CLUMCCBIXLUYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-11-20-15-7-4-13(10-16(15)24-11)17(21)19-9-8-12-2-5-14(6-3-12)25(18,22)23/h2-3,5-6,13H,4,7-10H2,1H3,(H,19,21)(H2,18,22,23).
What are the key properties of 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113202912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).