4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide

C29H36ClN3O8S — CID 22853646

About 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 22853646) has the molecular formula C29H36ClN3O8S and a molecular weight of 622.14 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide
• PubChem CID: 22853646
• Molecular Formula: C29H36ClN3O8S
• Molecular Weight: 622.14 g/mol
• Exact Mass: 621.19
• IUPAC Name: 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide
• SMILES: COc1ccc(Cl)c(Oc2c(COC[C@@H]3OC(C)(C)O[C@H]3CO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C29H36ClN3O8S/c1-28(2,3)18-7-10-20(11-8-18)42(35,36)33-27-26(39-23-13-19(37-6)9-12-21(23)30)22(31-17-32-27)15-38-16-25-24(14-34)40-29(4,5)41-25/h7-13,17,24-25,34H,14-16H2,1-6H3,(H,31,32,33)/t24-,25-/m0/s1
• InChIKey: ZHCKZQLYOYAGOS-DQEYMECFSA-N
• XLogP: 5.06
• TPSA: 138.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.14
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide (CID 22853646) is 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide is COc1ccc(Cl)c(Oc2c(COC[C@@H]3OC(C)(C)O[C@H]3CO)ncnc2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide?

The InChIKey is ZHCKZQLYOYAGOS-DQEYMECFSA-N. The full InChI is InChI=1S/C29H36ClN3O8S/c1-28(2,3)18-7-10-20(11-8-18)42(35,36)33-27-26(39-23-13-19(37-6)9-12-21(23)30)22(31-17-32-27)15-38-16-25-24(14-34)40-29(4,5)41-25/h7-13,17,24-25,34H,14-16H2,1-6H3,(H,31,32,33)/t24-,25-/m0/s1.

What are the key properties of 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide?

4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 622.14 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-(2-chloro-5-methoxyphenoxy)-6-[[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethyl]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 22853646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).