N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide

C21H19N3O3S3 — CID 20930996

IUPACN-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)Cc4cccs4)cc3s2)cc1
InChIInChI=1S/C21H19N3O3S3/c1-13-5-7-17(8-6-13)30(26,27)24-21-23-20-14(2)10-15(11-18(20)29-21)22-19(25)12-16-4-3-9-28-16/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMXXXMAUPWKVODT-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.96
Rot. Bonds6

About N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide

N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide (PubChem CID 20930996) has the molecular formula C21H19N3O3S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide
PubChem CID20930996
Molecular FormulaC21H19N3O3S3
Molecular Weight457.60 g/mol
Exact Mass457.06
IUPAC NameN-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)Cc4cccs4)cc3s2)cc1
InChIInChI=1S/C21H19N3O3S3/c1-13-5-7-17(8-6-13)30(26,27)24-21-23-20-14(2)10-15(11-18(20)29-21)22-19(25)12-16-4-3-9-28-16/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMXXXMAUPWKVODT-UHFFFAOYSA-N
XLogP4.96
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291220
N-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-2-methoxyacetamide
CID 46291267
3-fluoro-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291222
1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382498
1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382510
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]pyrazine-2-carboxamide
CID 20930988
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3,4-dimethylphenyl)urea
CID 46382570
N-[6-[(4-ethylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325555
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325536
1-[2-(benzenesulfonamido)-4-methyl-1,3-benzothiazol-6-yl]-3-(3-chlorophenyl)urea
CID 46382575
N-[6-[(4-acetylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325564
N-[6-[(4-ethoxyphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]acetamide
CID 46325595

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide (CID 20930996) is N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide is Cc1ccc(S(=O)(=O)Nc2nc3c(C)cc(NC(=O)Cc4cccs4)cc3s2)cc1.
What is the InChIKey of N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide?
The InChIKey is MXXXMAUPWKVODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S3/c1-13-5-7-17(8-6-13)30(26,27)24-21-23-20-14(2)10-15(11-18(20)29-21)22-19(25)12-16-4-3-9-28-16/h3-11H,12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide?
N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide has a molecular weight of 457.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 20930996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).