2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

C21H22ClN5O4S2 — CID 57422671

About 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide

2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (PubChem CID 57422671) has the molecular formula C21H22ClN5O4S2 and a molecular weight of 508.03 g/mol. Its IUPAC name is 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
• PubChem CID: 57422671
• Molecular Formula: C21H22ClN5O4S2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.08
• IUPAC Name: 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
• SMILES: CN1CCN(c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2)CC1
• InChI: InChI=1S/C21H22ClN5O4S2/c1-26-7-9-27(10-8-26)13-3-5-16(22)15(11-13)19(28)24-20(29)25-21-23-17-6-4-14(33(2,30)31)12-18(17)32-21/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,25,28,29)
• InChIKey: DQCFUVQFPPMDRI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The IUPAC name of 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide (CID 57422671) is 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide.

What is the SMILES notation for 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The canonical SMILES for 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is CN1CCN(c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2)CC1.

What is the InChIKey of 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

The InChIKey is DQCFUVQFPPMDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S2/c1-26-7-9-27(10-8-26)13-3-5-16(22)15(11-13)19(28)24-20(29)25-21-23-17-6-4-14(33(2,30)31)12-18(17)32-21/h3-6,11-12H,7-10H2,1-2H3,(H2,23,24,25,28,29).

What are the key properties of 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide?

2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide has a molecular weight of 508.03 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(4-methylpiperazin-1-yl)-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide is sourced from PubChem (CID 57422671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).