N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C25H31ClN4O3S2 — CID 43958816

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43958816) has the molecular formula C25H31ClN4O3S2 and a molecular weight of 535.14 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43958816
• Molecular Formula: C25H31ClN4O3S2
• Molecular Weight: 535.14 g/mol
• Exact Mass: 534.15
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C1
• InChI: InChI=1S/C25H31ClN4O3S2/c1-17-14-18(2)16-29(15-17)35(32,33)20-10-8-19(9-11-20)24(31)30(13-12-28(3)4)25-27-23-21(26)6-5-7-22(23)34-25/h5-11,17-18H,12-16H2,1-4H3
• InChIKey: ZCWYZMSVBQHYHU-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.14
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 43958816) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)N(CCN(C)C)c3nc4c(Cl)cccc4s3)cc2)C1.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is ZCWYZMSVBQHYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O3S2/c1-17-14-18(2)16-29(15-17)35(32,33)20-10-8-19(9-11-20)24(31)30(13-12-28(3)4)25-27-23-21(26)6-5-7-22(23)34-25/h5-11,17-18H,12-16H2,1-4H3.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 535.14 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43958816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).