1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C24H29ClN6O6S — CID 139508937

About 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 139508937) has the molecular formula C24H29ClN6O6S and a molecular weight of 565.05 g/mol. Its IUPAC name is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 139508937
• Molecular Formula: C24H29ClN6O6S
• Molecular Weight: 565.05 g/mol
• Exact Mass: 564.16
• IUPAC Name: 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC(=O)C1(C)C
• InChI: InChI=1S/C24H29ClN6O6S/c1-13(20(37-6)21-26-11-14(25)12-27-21)38(33,34)30-23-29-28-22(15-10-18(32)24(15,2)3)31(23)19-16(35-4)8-7-9-17(19)36-5/h7-9,11-13,15,20H,10H2,1-6H3,(H,29,30)/t13?,15-,20?/m1/s1
• InChIKey: OCTXTCKJMGIEDE-KLSXAPCHSA-N
• XLogP: 3.33
• TPSA: 147.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.05
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 139508937) is 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(Cl)cn2)nnc1[C@H]1CC(=O)C1(C)C.

What is the InChIKey of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is OCTXTCKJMGIEDE-KLSXAPCHSA-N. The full InChI is InChI=1S/C24H29ClN6O6S/c1-13(20(37-6)21-26-11-14(25)12-27-21)38(33,34)30-23-29-28-22(15-10-18(32)24(15,2)3)31(23)19-16(35-4)8-7-9-17(19)36-5/h7-9,11-13,15,20H,10H2,1-6H3,(H,29,30)/t13?,15-,20?/m1/s1.

What are the key properties of 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 565.05 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-[(1S)-2,2-dimethyl-3-oxocyclobutyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 139508937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).