N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

C32H30N4O7S2 — CID 25046357

IUPACN-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C32H30N4O7S2/c1-19(31(38)34-23-11-13-24(14-12-23)45(39,40)36-20(2)37)44-32-26(18-33)25(17-27(35-32)21-9-7-6-8-10-21)22-15-28(41-3)30(43-5)29(16-22)42-4/h6-17,19H,1-5H3,(H,34,38)(H,36,37)
InChIKeyFFNDJFOGZILGCP-UHFFFAOYSA-N
MW646.75 g/mol
LogP5.26
Rot. Bonds11

About N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide

N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 25046357) has the molecular formula C32H30N4O7S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID25046357
Molecular FormulaC32H30N4O7S2
Molecular Weight646.75 g/mol
Exact Mass646.16
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
SMILESCOc1cc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C32H30N4O7S2/c1-19(31(38)34-23-11-13-24(14-12-23)45(39,40)36-20(2)37)44-32-26(18-33)25(17-27(35-32)21-9-7-6-8-10-21)22-15-28(41-3)30(43-5)29(16-22)42-4/h6-17,19H,1-5H3,(H,34,38)(H,36,37)
InChIKeyFFNDJFOGZILGCP-UHFFFAOYSA-N
XLogP5.26
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 23886622
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922
(2S)-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]propanamide
CID 99679597
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 3165299
N-[4-[(6-chloropyridazin-3-yl)sulfamoyl]phenyl]-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanamide
CID 25037068
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 25038433
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]propanamide
CID 3123152
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23998161
N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 25039775
(2R)-2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]-N-phenylpropanamide
CID 40591536
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25045820
(2R)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 40601540

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide (CID 25046357) is N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is COc1cc(-c2cc(-c3ccccc3)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NC(C)=O)cc3)c2C#N)cc(OC)c1OC.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is FFNDJFOGZILGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O7S2/c1-19(31(38)34-23-11-13-24(14-12-23)45(39,40)36-20(2)37)44-32-26(18-33)25(17-27(35-32)21-9-7-6-8-10-21)22-15-28(41-3)30(43-5)29(16-22)42-4/h6-17,19H,1-5H3,(H,34,38)(H,36,37).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide?
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 646.75 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 25046357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).