N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide

C28H28N6O7S2 — CID 25039775

About N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide

N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide (PubChem CID 25039775) has the molecular formula C28H28N6O7S2 and a molecular weight of 624.70 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
• PubChem CID: 25039775
• Molecular Formula: C28H28N6O7S2
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.15
• IUPAC Name: N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
• SMILES: CCC(Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C28H28N6O7S2/c1-6-23(27(36)32-17-7-9-18(10-8-17)43(37,38)34-15(2)35)42-28-20(14-30)24(19(13-29)26(31)33-28)16-11-21(39-3)25(41-5)22(12-16)40-4/h7-12,23H,6H2,1-5H3,(H2,31,33)(H,32,36)(H,34,35)
• InChIKey: FKEOJFXFVFIXLD-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 206.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?

The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide (CID 25039775) is N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide.

What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?

The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide is CCC(Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1.

What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?

The InChIKey is FKEOJFXFVFIXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7S2/c1-6-23(27(36)32-17-7-9-18(10-8-17)43(37,38)34-15(2)35)42-28-20(14-30)24(19(13-29)26(31)33-28)16-11-21(39-3)25(41-5)22(12-16)40-4/h7-12,23H,6H2,1-5H3,(H2,31,33)(H,32,36)(H,34,35).

What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide?

N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide has a molecular weight of 624.70 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide is sourced from PubChem (CID 25039775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).