N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide

C26H27N2O3PS — CID 142855150

IUPACN-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide
SMILESC=Cc1cc(-c2cc(C(=O)NC3CC3)ccc2C)ccc1N(C)S(=O)(=O)c1cccc(P)c1
InChIInChI=1S/C26H27N2O3PS/c1-4-18-14-19(24-15-20(9-8-17(24)2)26(29)27-21-11-12-21)10-13-25(18)28(3)33(30,31)23-7-5-6-22(32)16-23/h4-10,13-16,21H,1,11-12,32H2,2-3H3,(H,27,29)
InChIKeyWTOHWQSVWYXRNF-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.52
Rot. Bonds7

About N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide

N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide (PubChem CID 142855150) has the molecular formula C26H27N2O3PS and a molecular weight of 478.55 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide
PubChem CID142855150
Molecular FormulaC26H27N2O3PS
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide
SMILESC=Cc1cc(-c2cc(C(=O)NC3CC3)ccc2C)ccc1N(C)S(=O)(=O)c1cccc(P)c1
InChIInChI=1S/C26H27N2O3PS/c1-4-18-14-19(24-15-20(9-8-17(24)2)26(29)27-21-11-12-21)10-13-25(18)28(3)33(30,31)23-7-5-6-22(32)16-23/h4-10,13-16,21H,1,11-12,32H2,2-3H3,(H,27,29)
InChIKeyWTOHWQSVWYXRNF-UHFFFAOYSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 142855177
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N-[4-(cyclopropylcarbamoyl)phenyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46680640
3-[methyl-(4-methylphenyl)sulfamoyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 119385924
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
3-[(3-chlorophenyl)-methylsulfamoyl]-N-[4-(cyclopropylcarbamoyl)phenyl]benzamide
CID 46553641
N-cyclopropyl-3-[4-(3-methoxybenzoyl)phenyl]-4-methylbenzamide
CID 142750926
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
3-[methyl(propan-2-yl)sulfamoyl]-N-piperidin-4-ylbenzamide
CID 119388175
3-[(5-chloro-2,4-dimethoxyphenyl)-methylsulfamoyl]-N-(4-hydroxycyclohexyl)benzamide
CID 26711027
N-cyclopropyl-3-[2-[(dimethylamino)methyl]quinazolin-6-yl]-4-methylbenzamide
CID 71211058
3-[methyl-(4-methylphenyl)sulfamoyl]-N-piperidin-3-ylbenzamide
CID 119424382

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide (CID 142855150) is N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide is C=Cc1cc(-c2cc(C(=O)NC3CC3)ccc2C)ccc1N(C)S(=O)(=O)c1cccc(P)c1.
What is the InChIKey of N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide?
The InChIKey is WTOHWQSVWYXRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O3PS/c1-4-18-14-19(24-15-20(9-8-17(24)2)26(29)27-21-11-12-21)10-13-25(18)28(3)33(30,31)23-7-5-6-22(32)16-23/h4-10,13-16,21H,1,11-12,32H2,2-3H3,(H,27,29).
What are the key properties of N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide?
N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide has a molecular weight of 478.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-ethenyl-4-[methyl-(3-phosphanylphenyl)sulfonylamino]phenyl]-4-methylbenzamide is sourced from PubChem (CID 142855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).