(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

C22H25ClN8O4S — CID 126560132

About (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 126560132) has the molecular formula C22H25ClN8O4S and a molecular weight of 533.01 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 126560132
• Molecular Formula: C22H25ClN8O4S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.14
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COC1=C(n2c(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)nnc2-c2cccnc2)C(OC)CC=N1
• InChI: InChI=1S/C22H25ClN8O4S/c1-13(19-26-11-16(23)12-27-19)14(2)36(32,33)30-22-29-28-20(15-6-5-8-24-10-15)31(22)18-17(34-3)7-9-25-21(18)35-4/h5-6,8-14,17H,7H2,1-4H3,(H,29,30)/t13-,14-,17?/m0/s1
• InChIKey: DVMBQLLDFYOMDC-CBVZESEGSA-N
• XLogP: 2.98
• TPSA: 146.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 126560132) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is COC1=C(n2c(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)nnc2-c2cccnc2)C(OC)CC=N1.

What is the InChIKey of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is DVMBQLLDFYOMDC-CBVZESEGSA-N. The full InChI is InChI=1S/C22H25ClN8O4S/c1-13(19-26-11-16(23)12-27-19)14(2)36(32,33)30-22-29-28-20(15-6-5-8-24-10-15)31(22)18-17(34-3)7-9-25-21(18)35-4/h5-6,8-14,17H,7H2,1-4H3,(H,29,30)/t13-,14-,17?/m0/s1.

What are the key properties of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide?

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 533.01 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxy-3,4-dihydropyridin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 126560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).