(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

C21H28ClN7O4S — CID 134523011

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134523011) has the molecular formula C21H28ClN7O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134523011
• Molecular Formula: C21H28ClN7O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.16
• IUPAC Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2C(C)C)n1
• InChI: InChI=1S/C21H28ClN7O4S/c1-12(2)29-20(16-8-7-9-17(25-16)32-6)26-27-21(29)28-34(30,31)14(5)18(33-13(3)4)19-23-10-15(22)11-24-19/h7-14,18H,1-6H3,(H,27,28)/t14-,18+/m0/s1
• InChIKey: NCCSOGWFOQWFTM-KBXCAEBGSA-N
• XLogP: 3.67
• TPSA: 134.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 134523011) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n2C(C)C)n1.

What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is NCCSOGWFOQWFTM-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H28ClN7O4S/c1-12(2)29-20(16-8-7-9-17(25-16)32-6)26-27-21(29)28-34(30,31)14(5)18(33-13(3)4)19-23-10-15(22)11-24-19/h7-14,18H,1-6H3,(H,27,28)/t14-,18+/m0/s1.

What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 510.02 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134523011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).