4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide

C24H22Cl2N2O5S2 — CID 166770400

IUPAC4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide
SMILESC=C(CCc1ccccc1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H22Cl2N2O5S2/c1-16(8-9-17-6-4-3-5-7-17)27-24(29)20-14-21(25)22(26)15-23(20)28-35(32,33)19-12-10-18(11-13-19)34(2,30)31/h3-7,10-15,28H,1,8-9H2,2H3,(H,27,29)
InChIKeyZTRUQKASPIRECE-UHFFFAOYSA-N
MW553.49 g/mol
LogP5.07
Rot. Bonds9

About 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide

4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide (PubChem CID 166770400) has the molecular formula C24H22Cl2N2O5S2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide.

Molecular Properties

Compound Name4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide
PubChem CID166770400
Molecular FormulaC24H22Cl2N2O5S2
Molecular Weight553.49 g/mol
Exact Mass552.03
IUPAC Name4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide
SMILESC=C(CCc1ccccc1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H22Cl2N2O5S2/c1-16(8-9-17-6-4-3-5-7-17)27-24(29)20-14-21(25)22(26)15-23(20)28-35(32,33)19-12-10-18(11-13-19)34(2,30)31/h3-7,10-15,28H,1,8-9H2,2H3,(H,27,29)
InChIKeyZTRUQKASPIRECE-UHFFFAOYSA-N
XLogP5.07
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide?
The IUPAC name of 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide (CID 166770400) is 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide.
What is the SMILES notation for 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide?
The canonical SMILES for 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide is C=C(CCc1ccccc1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide?
The InChIKey is ZTRUQKASPIRECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S2/c1-16(8-9-17-6-4-3-5-7-17)27-24(29)20-14-21(25)22(26)15-23(20)28-35(32,33)19-12-10-18(11-13-19)34(2,30)31/h3-7,10-15,28H,1,8-9H2,2H3,(H,27,29).
What are the key properties of 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide?
4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide has a molecular weight of 553.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[(4-methylsulfonylphenyl)sulfonylamino]-N-(4-phenylbut-1-en-2-yl)benzamide is sourced from PubChem (CID 166770400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).