(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

C22H29ClN8O4S — CID 134542009

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134542009) has the molecular formula C22H29ClN8O4S and a molecular weight of 537.05 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134542009
• Molecular Formula: C22H29ClN8O4S
• Molecular Weight: 537.05 g/mol
• Exact Mass: 536.17
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• SMILES: COCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2n[nH]c3c2CCC3)CCC1
• InChI: InChI=1S/C22H29ClN8O4S/c1-13(18(35-3)19-24-10-14(23)11-25-19)36(32,33)30-21-29-28-20(17-15-6-4-7-16(15)26-27-17)31(21)22(12-34-2)8-5-9-22/h10-11,13,18H,4-9,12H2,1-3H3,(H,26,27)(H,29,30)/t13-,18-/m0/s1
• InChIKey: ATXXFBYDCOBJMC-UGSOOPFHSA-N
• XLogP: 2.64
• 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	537.05
LogP ≤ 5	2.64
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)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134542009) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is COCC1(n2c(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)nnc2-c2n[nH]c3c2CCC3)CCC1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

The InChIKey is ATXXFBYDCOBJMC-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H29ClN8O4S/c1-13(18(35-3)19-24-10-14(23)11-25-19)36(32,33)30-21-29-28-20(17-15-6-4-7-16(15)26-27-17)31(21)22(12-34-2)8-5-9-22/h10-11,13,18H,4-9,12H2,1-3H3,(H,26,27)(H,29,30)/t13-,18-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 537.05 g/mol, XLogP of 2.64, 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)-1-methoxy-N-[4-[1-(methoxymethyl)cyclobutyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134542009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).