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

C23H27ClN8O4S — CID 134542493

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(1-methylindazol-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-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134542493) 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-(1-methylindazol-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-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
• PubChem CID: 134542493
• 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-(1-methylindazol-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-c2nn(C)c3ccccc23)CC1
• InChI: InChI=1S/C23H27ClN8O4S/c1-14(19(36-4)20-25-11-15(24)12-26-20)37(33,34)30-22-28-27-21(32(22)23(9-10-23)13-35-3)18-16-7-5-6-8-17(16)31(2)29-18/h5-8,11-12,14,19H,9-10,13H2,1-4H3,(H,28,30)/t14-,19-/m0/s1
• InChIKey: FGANHKMWMATUKL-LIRRHRJNSA-N
• XLogP: 2.93
• TPSA: 138.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	2.93
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)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(1-methylindazol-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-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134542493) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(1-methylindazol-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-(1-methylindazol-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-(1-methylindazol-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-c2nn(C)c3ccccc23)CC1.

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

The InChIKey is FGANHKMWMATUKL-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H27ClN8O4S/c1-14(19(36-4)20-25-11-15(24)12-26-20)37(33,34)30-22-28-27-21(32(22)23(9-10-23)13-35-3)18-16-7-5-6-8-17(16)31(2)29-18/h5-8,11-12,14,19H,9-10,13H2,1-4H3,(H,28,30)/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-(1-methylindazol-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-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 2.93, 10 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)-1-methoxy-N-[4-[1-(methoxymethyl)cyclopropyl]-5-(1-methylindazol-3-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134542493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).