(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide

C24H32Cl2N2O3S — CID 90334792

IUPAC(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide
SMILESC=C(Cl)/C=C\C=C(/CC)S(=O)(=O)NC(CCc1ccccc1Cl)C(=O)N1CCC(C)CC1
InChIInChI=1S/C24H32Cl2N2O3S/c1-4-21(10-7-8-19(3)25)32(30,31)27-23(13-12-20-9-5-6-11-22(20)26)24(29)28-16-14-18(2)15-17-28/h5-11,18,23,27H,3-4,12-17H2,1-2H3/b8-7-,21-10+
InChIKeyIQCXWDCSBHUWDD-SRBNUHOCSA-N
MW499.50 g/mol
LogP5.42
Rot. Bonds10

About (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide

(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide (PubChem CID 90334792) has the molecular formula C24H32Cl2N2O3S and a molecular weight of 499.50 g/mol. Its IUPAC name is (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide.

Molecular Properties

Compound Name(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide
PubChem CID90334792
Molecular FormulaC24H32Cl2N2O3S
Molecular Weight499.50 g/mol
Exact Mass498.15
IUPAC Name(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide
SMILESC=C(Cl)/C=C\C=C(/CC)S(=O)(=O)NC(CCc1ccccc1Cl)C(=O)N1CCC(C)CC1
InChIInChI=1S/C24H32Cl2N2O3S/c1-4-21(10-7-8-19(3)25)32(30,31)27-23(13-12-20-9-5-6-11-22(20)26)24(29)28-16-14-18(2)15-17-28/h5-11,18,23,27H,3-4,12-17H2,1-2H3/b8-7-,21-10+
InChIKeyIQCXWDCSBHUWDD-SRBNUHOCSA-N
XLogP5.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide?
The IUPAC name of (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide (CID 90334792) is (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide.
What is the SMILES notation for (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide?
The canonical SMILES for (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide is C=C(Cl)/C=C\C=C(/CC)S(=O)(=O)NC(CCc1ccccc1Cl)C(=O)N1CCC(C)CC1.
What is the InChIKey of (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide?
The InChIKey is IQCXWDCSBHUWDD-SRBNUHOCSA-N. The full InChI is InChI=1S/C24H32Cl2N2O3S/c1-4-21(10-7-8-19(3)25)32(30,31)27-23(13-12-20-9-5-6-11-22(20)26)24(29)28-16-14-18(2)15-17-28/h5-11,18,23,27H,3-4,12-17H2,1-2H3/b8-7-,21-10+.
What are the key properties of (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide?
(3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide has a molecular weight of 499.50 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-chloro-N-[4-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]octa-3,5,7-triene-3-sulfonamide is sourced from PubChem (CID 90334792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).