(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C22H25ClN8O4S — CID 134542208

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134542208) has the molecular formula C22H25ClN8O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134542208
• Molecular Formula: C22H25ClN8O4S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.14
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2n[nH]c3ccccc23)CC1
• InChI: InChI=1S/C22H25ClN8O4S/c1-13(18(35-3)19-24-10-14(23)11-25-19)36(32,33)30-21-29-28-20(31(21)22(8-9-22)12-34-2)17-15-6-4-5-7-16(15)26-27-17/h4-7,10-11,13,18H,8-9,12H2,1-3H3,(H,26,27)(H,29,30)/t13-,18-/m0/s1
• InChIKey: WLLCRFWLXPUBKW-UGSOOPFHSA-N
• XLogP: 2.92
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134542208) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2n[nH]c3ccccc23)CC1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is WLLCRFWLXPUBKW-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H25ClN8O4S/c1-13(18(35-3)19-24-10-14(23)11-25-19)36(32,33)30-21-29-28-20(31(21)22(8-9-22)12-34-2)17-15-6-4-5-7-16(15)26-27-17/h4-7,10-11,13,18H,8-9,12H2,1-3H3,(H,26,27)(H,29,30)/t13-,18-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 533.01 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-3-yl)-4-[1-(methoxymethyl)cyclopropyl]-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134542208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).