[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate

C29H24N4O5S — CID 134935485

IUPAC[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(/N=N/c3ccc(N(C)C)cc3)ccc2C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N4O5S/c1-21-4-18-28(19-5-21)39(36,37)38-29-20-25(31-30-24-12-16-26(17-13-24)32(2)3)11-10-23(29)9-6-22-7-14-27(15-8-22)33(34)35/h4-5,7-8,10-20H,1-3H3/b31-30+
InChIKeyKXFLTSCWPYNEFA-NVQSTNCTSA-N
MW540.60 g/mol
LogP6.55
Rot. Bonds7

About [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate

[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 134935485) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate
PubChem CID134935485
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC Name[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(/N=N/c3ccc(N(C)C)cc3)ccc2C#Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H24N4O5S/c1-21-4-18-28(19-5-21)39(36,37)38-29-20-25(31-30-24-12-16-26(17-13-24)32(2)3)11-10-23(29)9-6-22-7-14-27(15-8-22)33(34)35/h4-5,7-8,10-20H,1-3H3/b31-30+
InChIKeyKXFLTSCWPYNEFA-NVQSTNCTSA-N
XLogP6.55
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
[3-chloro-4-(2-phenylethynyl)phenyl] 4-methylbenzenesulfonate
CID 87311664
[4-methyl-2-[3-[2-(4-nitrophenyl)sulfonyloxyphenyl]propyl]phenyl] 4-methylbenzenesulfonate
CID 87666959
N-butyl-4-methyl-N-[4-(4-nitrophenyl)buta-1,3-diynyl]benzenesulfonamide
CID 44631649
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[3-(benzenesulfonyloxy)-2-hydroxy-5-nitrophenyl] benzenesulfonate
CID 45113894
N-benzyl-4-methyl-N-[8-(4-nitrophenyl)octa-1,3,5,7-tetraynyl]benzenesulfonamide
CID 135069917

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate (CID 134935485) is [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(/N=N/c3ccc(N(C)C)cc3)ccc2C#Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is KXFLTSCWPYNEFA-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-21-4-18-28(19-5-21)39(36,37)38-29-20-25(31-30-24-12-16-26(17-13-24)32(2)3)11-10-23(29)9-6-22-7-14-27(15-8-22)33(34)35/h4-5,7-8,10-20H,1-3H3/b31-30+.
What are the key properties of [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate?
[5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 540.60 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(dimethylamino)phenyl]diazenyl]-2-[2-(4-nitrophenyl)ethynyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134935485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).