CID 135981041

C21H18N5O3S — CID 135981041

IUPAC—
SMILES[NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(CCc4ccncc4)c23)cc1
InChIInChI=1S/C21H18N5O3S/c22-30(28,29)17-8-6-16(7-9-17)25-26-20-19-15(2-1-3-18(19)24-21(20)27)5-4-14-10-12-23-13-11-14/h1-3,6-13,22,24,27H,4-5H2/b26-25+
InChIKeyQCEVQLVHTNRSAF-OCEACIFDSA-N
MW420.47 g/mol
LogP4.44
Rot. Bonds6

About CID 135981041

CID 135981041 (PubChem CID 135981041) has the molecular formula C21H18N5O3S and a molecular weight of 420.47 g/mol.

Molecular Properties

Compound NameCID 135981041
PubChem CID135981041
Molecular FormulaC21H18N5O3S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name—
SMILES[NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(CCc4ccncc4)c23)cc1
InChIInChI=1S/C21H18N5O3S/c22-30(28,29)17-8-6-16(7-9-17)25-26-20-19-15(2-1-3-18(19)24-21(20)27)5-4-14-10-12-23-13-11-14/h1-3,6-13,22,24,27H,4-5H2/b26-25+
InChIKeyQCEVQLVHTNRSAF-OCEACIFDSA-N
XLogP4.44
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 135981069
CID 135981069
4-[[2-hydroxy-4-(2-methylprop-1-enyl)-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135409809
4-[[4-(cyclobutylidenemethyl)-2-hydroxy-1H-indol-3-yl]diazenyl]benzenesulfonamide
CID 135418489
4-fluoro-3-[[3-fluoro-4-(2-pyridin-4-ylethylamino)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605354
4-[2-[2,4,5-tris(2-pyridin-4-ylethyl)phenyl]ethyl]pyridine
CID 58825419
4-[(2-hydroxy-4-methyl-5-nitro-1H-indol-3-yl)diazenyl]benzenesulfonamide;molecular hydrogen
CID 158281519
3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
2-(2-pyridin-4-ylethyl)benzenesulfonamide
CID 142811447
4-[(5-amino-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434982
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
3-(pyridin-3-yldiazenyl)-1H-indol-2-ol
CID 136860029
7-ethyl-3-(pyridin-3-yldiazenyl)-1H-indol-2-ol
CID 136867607

Frequently Asked Questions

What is the IUPAC name of CID 135981041?
The IUPAC name of CID 135981041 (CID 135981041) is not available.
What is the SMILES notation for CID 135981041?
The canonical SMILES for CID 135981041 is [NH]S(=O)(=O)c1ccc(/N=N/c2c(O)[nH]c3cccc(CCc4ccncc4)c23)cc1.
What is the InChIKey of CID 135981041?
The InChIKey is QCEVQLVHTNRSAF-OCEACIFDSA-N. The full InChI is InChI=1S/C21H18N5O3S/c22-30(28,29)17-8-6-16(7-9-17)25-26-20-19-15(2-1-3-18(19)24-21(20)27)5-4-14-10-12-23-13-11-14/h1-3,6-13,22,24,27H,4-5H2/b26-25+.
What are the key properties of CID 135981041?
CID 135981041 has a molecular weight of 420.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135981041 is sourced from PubChem (CID 135981041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).