(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane

C41H53N5O6S2 — CID 160608435

IUPAC(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane
SMILESS.[N-]=[N+]=NC[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H51N5O6S.H2S/c42-46-43-32-37(47)21-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-22-39(48)45-53(51,52)38-29-27-36(28-30-38)44-40(49)31-33-23-25-35(26-24-33)41(50)34-19-15-14-16-20-34;/h8-11,14-16,19-20,23-30,37,47H,1-7,12-13,17-18,21-22,31-32H2,(H,44,49)(H,45,48);1H2/b10-8-,11-9-;/t37-;/m0./s1
InChIKeyRFEMKHQYJKTMSL-ACCCEFFOSA-N
MW776.04 g/mol
LogP8.87
Rot. Bonds25

About (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane

(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane (PubChem CID 160608435) has the molecular formula C41H53N5O6S2 and a molecular weight of 776.04 g/mol. Its IUPAC name is (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane.

Molecular Properties

Compound Name(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane
PubChem CID160608435
Molecular FormulaC41H53N5O6S2
Molecular Weight776.04 g/mol
Exact Mass775.34
IUPAC Name(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane
SMILESS.[N-]=[N+]=NC[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H51N5O6S.H2S/c42-46-43-32-37(47)21-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-22-39(48)45-53(51,52)38-29-27-36(28-30-38)44-40(49)31-33-23-25-35(26-24-33)41(50)34-19-15-14-16-20-34;/h8-11,14-16,19-20,23-30,37,47H,1-7,12-13,17-18,21-22,31-32H2,(H,44,49)(H,45,48);1H2/b10-8-,11-9-;/t37-;/m0./s1
InChIKeyRFEMKHQYJKTMSL-ACCCEFFOSA-N
XLogP8.87
TPSA178.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-benzoylphenyl)-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 177005008
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773
2-(4-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 4936631
N-[4-(ethylsulfamoyl)phenyl]-4-[(2-phenylacetyl)amino]benzamide
CID 17119617
N,N'-bis(benzenesulfonyl)butanediamide
CID 12893964
N'-(benzenesulfonyl)-N-(4-nitrophenyl)propanediamide
CID 135052001
N-[4-(acetylsulfamoyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 3379076
6-azido-N-(4-phenoxyphenyl)hexanamide
CID 42612296
7-azido-N-(4-phenoxyphenyl)heptanamide
CID 44817914
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
N,N'-bis[4-(acetylsulfamoyl)phenyl]pentanediamide
CID 4199591

Frequently Asked Questions

What is the IUPAC name of (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane?
The IUPAC name of (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane (CID 160608435) is (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane.
What is the SMILES notation for (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane?
The canonical SMILES for (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane is S.[N-]=[N+]=NC[C@@H](O)CCC/C=C\CCCCCCC/C=C\CCCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane?
The InChIKey is RFEMKHQYJKTMSL-ACCCEFFOSA-N. The full InChI is InChI=1S/C41H51N5O6S.H2S/c42-46-43-32-37(47)21-17-12-10-8-6-4-2-1-3-5-7-9-11-13-18-22-39(48)45-53(51,52)38-29-27-36(28-30-38)44-40(49)31-33-23-25-35(26-24-33)41(50)34-19-15-14-16-20-34;/h8-11,14-16,19-20,23-30,37,47H,1-7,12-13,17-18,21-22,31-32H2,(H,44,49)(H,45,48);1H2/b10-8-,11-9-;/t37-;/m0./s1.
What are the key properties of (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane?
(5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane has a molecular weight of 776.04 g/mol, XLogP of 8.87, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,14Z,19S)-20-azido-N-[4-[[2-(4-benzoylphenyl)acetyl]amino]phenyl]sulfonyl-19-hydroxyicosa-5,14-dienamide;sulfane is sourced from PubChem (CID 160608435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).