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

C23H29ClN6O6S — CID 134532207

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134532207) has the molecular formula C23H29ClN6O6S and a molecular weight of 553.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134532207
• Molecular Formula: C23H29ClN6O6S
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.16
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(OC)C1
• InChI: InChI=1S/C23H29ClN6O6S/c1-13(20(36-5)21-25-11-15(24)12-26-21)37(31,32)29-23-28-27-22(14-9-16(10-14)33-2)30(23)19-17(34-3)7-6-8-18(19)35-4/h6-8,11-14,16,20H,9-10H2,1-5H3,(H,28,29)/t13-,14?,16?,20-/m0/s1
• InChIKey: IOCPCVBOPAYRJE-YDUDOBDMSA-N
• XLogP: 3.14
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134532207) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(OC)C1.

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

The InChIKey is IOCPCVBOPAYRJE-YDUDOBDMSA-N. The full InChI is InChI=1S/C23H29ClN6O6S/c1-13(20(36-5)21-25-11-15(24)12-26-21)37(31,32)29-23-28-27-22(14-9-16(10-14)33-2)30(23)19-17(34-3)7-6-8-18(19)35-4/h6-8,11-14,16,20H,9-10H2,1-5H3,(H,28,29)/t13-,14?,16?,20-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 553.04 g/mol, XLogP of 3.14, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(3-methoxycyclobutyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134532207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).