4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide

C19H24N2O4S2 — CID 41411688

About 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide

4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide (PubChem CID 41411688) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 41411688
• Molecular Formula: C19H24N2O4S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.12
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1
• InChI: InChI=1S/C19H24N2O4S2/c1-13-5-10-16-17(12-13)26-19(20-16)21-18(22)4-3-11-27(23,24)15-8-6-14(25-2)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,22)/t13-/m0/s1
• InChIKey: IAFWORAZVXSCOI-ZDUSSCGKSA-N
• XLogP: 3.47
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide (CID 41411688) is 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide is COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is IAFWORAZVXSCOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-13-5-10-16-17(12-13)26-19(20-16)21-18(22)4-3-11-27(23,24)15-8-6-14(25-2)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,21,22)/t13-/m0/s1.

What are the key properties of 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide?

4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 408.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 41411688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).