N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C31H35N3O3S2 — CID 43989945

About N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43989945) has the molecular formula C31H35N3O3S2 and a molecular weight of 561.77 g/mol. Its IUPAC name is N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43989945
• Molecular Formula: C31H35N3O3S2
• Molecular Weight: 561.77 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C31H35N3O3S2/c1-4-25-13-8-9-20-34(25)39(36,37)26-18-16-24(17-19-26)30(35)33(21-23-11-6-5-7-12-23)31-32-29-27(22(2)3)14-10-15-28(29)38-31/h5-7,10-12,14-19,22,25H,4,8-9,13,20-21H2,1-3H3
• InChIKey: SPNHFBOIQWTTGL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.77
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 43989945) is N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is SPNHFBOIQWTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3S2/c1-4-25-13-8-9-20-34(25)39(36,37)26-18-16-24(17-19-26)30(35)33(21-23-11-6-5-7-12-23)31-32-29-27(22(2)3)14-10-15-28(29)38-31/h5-7,10-12,14-19,22,25H,4,8-9,13,20-21H2,1-3H3.

What are the key properties of N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?

N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 561.77 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43989945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).