N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C24H29ClN4O3S2 — CID 43958608

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43958608) has the molecular formula C24H29ClN4O3S2 and a molecular weight of 521.11 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43958608
• Molecular Formula: C24H29ClN4O3S2
• Molecular Weight: 521.11 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C1
• InChI: InChI=1S/C24H29ClN4O3S2/c1-17-5-4-12-28(16-17)34(31,32)20-9-6-18(7-10-20)23(30)29(14-13-27(2)3)24-26-21-11-8-19(25)15-22(21)33-24/h6-11,15,17H,4-5,12-14,16H2,1-3H3
• InChIKey: ABRLLHXHHRALRD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.11
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 43958608) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4ccc(Cl)cc4s3)cc2)C1.

What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is ABRLLHXHHRALRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S2/c1-17-5-4-12-28(16-17)34(31,32)20-9-6-18(7-10-20)23(30)29(14-13-27(2)3)24-26-21-11-8-19(25)15-22(21)33-24/h6-11,15,17H,4-5,12-14,16H2,1-3H3.

What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 521.11 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43958608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).