N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide

C28H31N7O3S — CID 59819061

IUPACN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide
SMILESC=CCN(CC=C)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1
InChIInChI=1S/C28H31N7O3S/c1-7-16-34(17-8-2)21-14-15-24(25(18-21)30-20(3)36)31-32-27-23(19-29)26(28(4,5)6)33-35(27)39(37,38)22-12-10-9-11-13-22/h7-15,18H,1-2,16-17H2,3-6H3,(H,30,36)/b32-31+
InChIKeyRIFXWXLUFHRATM-QNEJGDQOSA-N
MW545.67 g/mol
LogP5.84
Rot. Bonds10

About N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide

N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide (PubChem CID 59819061) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide
PubChem CID59819061
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC NameN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide
SMILESC=CCN(CC=C)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1
InChIInChI=1S/C28H31N7O3S/c1-7-16-34(17-8-2)21-14-15-24(25(18-21)30-20(3)36)31-32-27-23(19-29)26(28(4,5)6)33-35(27)39(37,38)22-12-10-9-11-13-22/h7-15,18H,1-2,16-17H2,3-6H3,(H,30,36)/b32-31+
InChIKeyRIFXWXLUFHRATM-QNEJGDQOSA-N
XLogP5.84
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide?
The IUPAC name of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide (CID 59819061) is N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide?
The canonical SMILES for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide is C=CCN(CC=C)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide?
The InChIKey is RIFXWXLUFHRATM-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-7-16-34(17-8-2)21-14-15-24(25(18-21)30-20(3)36)31-32-27-23(19-29)26(28(4,5)6)33-35(27)39(37,38)22-12-10-9-11-13-22/h7-15,18H,1-2,16-17H2,3-6H3,(H,30,36)/b32-31+.
What are the key properties of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide?
N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide has a molecular weight of 545.67 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-[bis(prop-2-enyl)amino]phenyl]acetamide is sourced from PubChem (CID 59819061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).