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

C23H31ClN6O6S — CID 134536831

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

(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 134536831) has the molecular formula C23H31ClN6O6S and a molecular weight of 555.06 g/mol. Its IUPAC name is (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• PubChem CID: 134536831
• Molecular Formula: C23H31ClN6O6S
• Molecular Weight: 555.06 g/mol
• Exact Mass: 554.17
• IUPAC Name: (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• SMILES: CC[C@H](C)OCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C23H31ClN6O6S/c1-7-14(2)36-13-19-27-28-23(30(19)20-17(33-4)9-8-10-18(20)34-5)29-37(31,32)15(3)21(35-6)22-25-11-16(24)12-26-22/h8-12,14-15,21H,7,13H2,1-6H3,(H,28,29)/t14-,15-,21-/m0/s1
• InChIKey: PASZDMUCFSLFSB-GXZWQRSESA-N
• XLogP: 3.56
• TPSA: 139.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 134536831) is (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is CC[C@H](C)OCc1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1-c1c(OC)cccc1OC.

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

The InChIKey is PASZDMUCFSLFSB-GXZWQRSESA-N. The full InChI is InChI=1S/C23H31ClN6O6S/c1-7-14(2)36-13-19-27-28-23(30(19)20-17(33-4)9-8-10-18(20)34-5)29-37(31,32)15(3)21(35-6)22-25-11-16(24)12-26-22/h8-12,14-15,21H,7,13H2,1-6H3,(H,28,29)/t14-,15-,21-/m0/s1.

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

(1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 555.06 g/mol, XLogP of 3.56, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[5-[[(2S)-butan-2-yl]oxymethyl]-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).