1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C28H30N4O3S2 — CID 16828673

About 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16828673) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16828673
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1
• InChI: InChI=1S/C28H30N4O3S2/c1-19(2)23-9-6-11-25-26(23)30-28(36-25)31(18-21-8-4-5-16-29-21)27(33)24-10-7-17-32(24)37(34,35)22-14-12-20(3)13-15-22/h4-6,8-9,11-16,19,24H,7,10,17-18H2,1-3H3
• InChIKey: USSNDROLGHGQEF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 83.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 16828673) is 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccn2)c2nc3c(C(C)C)cccc3s2)cc1.

What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is USSNDROLGHGQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-19(2)23-9-6-11-25-26(23)30-28(36-25)31(18-21-8-4-5-16-29-21)27(33)24-10-7-17-32(24)37(34,35)22-14-12-20(3)13-15-22/h4-6,8-9,11-16,19,24H,7,10,17-18H2,1-3H3.

What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?

1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16828673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).