sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide

C25H23Cl2N6NaO4S2 — CID 53322477

About sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide

sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide (PubChem CID 53322477) has the molecular formula C25H23Cl2N6NaO4S2 and a molecular weight of 629.53 g/mol. Its IUPAC name is sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide.

Molecular Properties

• Compound Name: sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide
• PubChem CID: 53322477
• Molecular Formula: C25H23Cl2N6NaO4S2
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.05
• IUPAC Name: sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide
• SMILES: CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)[N-]S(C)(=O)=O.[Na+]
• InChI: InChI=1S/C25H24Cl2N6O4S2.Na/c1-25(2,23(35)30-39(3,36)37)11-10-15-4-8-20(18(26)12-15)28-22(34)14-38-24-29-31-32-33(24)21-9-7-17(13-19(21)27)16-5-6-16;/h4,7-9,12-13,16H,5-6,14H2,1-3H3,(H2,28,30,34,35);/q;+1/p-1
• InChIKey: DDATVZQHBIYWLH-UHFFFAOYSA-M
• XLogP: 1.82
• TPSA: 138.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide?

The IUPAC name of sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide (CID 53322477) is sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide.

What is the SMILES notation for sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide?

The canonical SMILES for sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide is CC(C)(C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1)C(=O)[N-]S(C)(=O)=O.[Na+].

What is the InChIKey of sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide?

The InChIKey is DDATVZQHBIYWLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24Cl2N6O4S2.Na/c1-25(2,23(35)30-39(3,36)37)11-10-15-4-8-20(18(26)12-15)28-22(34)14-38-24-29-31-32-33(24)21-9-7-17(13-19(21)27)16-5-6-16;/h4,7-9,12-13,16H,5-6,14H2,1-3H3,(H2,28,30,34,35);/q;+1/p-1.

What are the key properties of sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide?

sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide has a molecular weight of 629.53 g/mol, XLogP of 1.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]-methylsulfonylazanide is sourced from PubChem (CID 53322477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).