2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

C19H19ClN4O4S2 — CID 57422814

About 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (PubChem CID 57422814) has the molecular formula C19H19ClN4O4S2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
• PubChem CID: 57422814
• Molecular Formula: C19H19ClN4O4S2
• Molecular Weight: 466.97 g/mol
• Exact Mass: 466.05
• IUPAC Name: 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
• SMILES: CN(C)Cc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1
• InChI: InChI=1S/C19H19ClN4O4S2/c1-24(2)10-11-4-6-14(20)13(8-11)17(25)22-18(26)23-19-21-15-7-5-12(30(3,27)28)9-16(15)29-19/h4-9H,10H2,1-3H3,(H2,21,22,23,25,26)
• InChIKey: ALTBKVPVBCZBPE-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The IUPAC name of 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (CID 57422814) is 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

What is the SMILES notation for 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The canonical SMILES for 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is CN(C)Cc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1.

What is the InChIKey of 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The InChIKey is ALTBKVPVBCZBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S2/c1-24(2)10-11-4-6-14(20)13(8-11)17(25)22-18(26)23-19-21-15-7-5-12(30(3,27)28)9-16(15)29-19/h4-9H,10H2,1-3H3,(H2,21,22,23,25,26).

What are the key properties of 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide has a molecular weight of 466.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[(dimethylamino)methyl]-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is sourced from PubChem (CID 57422814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).