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

C23H27ClN8O4S — CID 134541943

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(5-methyl-1H-indazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134541943) has the molecular formula C23H27ClN8O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(5-methyl-1H-indazol-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)cyclopropyl]-5-(5-methyl-1H-indazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134541943
• Molecular Formula: C23H27ClN8O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.16
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(5-methyl-1H-indazol-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]c3ccc(C)cc23)CC1
• InChI: InChI=1S/C23H27ClN8O4S/c1-13-5-6-17-16(9-13)18(28-27-17)21-29-30-22(32(21)23(7-8-23)12-35-3)31-37(33,34)14(2)19(36-4)20-25-10-15(24)11-26-20/h5-6,9-11,14,19H,7-8,12H2,1-4H3,(H,27,28)(H,30,31)/t14-,19-/m0/s1
• InChIKey: HEOUFAXDTPQAOA-LIRRHRJNSA-N
• XLogP: 3.23
• TPSA: 149.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	3.23
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)cyclopropyl]-5-(5-methyl-1H-indazol-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)cyclopropyl]-5-(5-methyl-1H-indazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134541943) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(5-methyl-1H-indazol-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)cyclopropyl]-5-(5-methyl-1H-indazol-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)cyclopropyl]-5-(5-methyl-1H-indazol-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]c3ccc(C)cc23)CC1.

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

The InChIKey is HEOUFAXDTPQAOA-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H27ClN8O4S/c1-13-5-6-17-16(9-13)18(28-27-17)21-29-30-22(32(21)23(7-8-23)12-35-3)31-37(33,34)14(2)19(36-4)20-25-10-15(24)11-26-20/h5-6,9-11,14,19H,7-8,12H2,1-4H3,(H,27,28)(H,30,31)/t14-,19-/m0/s1.

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

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(5-methyl-1H-indazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 3.23, 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)cyclopropyl]-5-(5-methyl-1H-indazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134541943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).