(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide

C25H29Cl4N3O3S — CID 44529344

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H29Cl4N3O3S/c26-19-15-20(27)17-22(16-19)36(34,35)31-21-8-12-32(13-9-21)11-3-1-2-10-30-25(33)7-5-18-4-6-23(28)24(29)14-18/h4-7,14-17,21,31H,1-3,8-13H2,(H,30,33)/b7-5+
InChIKeyMIPHERPUAFQKEK-FNORWQNLSA-N
MW593.40 g/mol
LogP6.04
Rot. Bonds11

About (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529344) has the molecular formula C25H29Cl4N3O3S and a molecular weight of 593.40 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529344
Molecular FormulaC25H29Cl4N3O3S
Molecular Weight593.40 g/mol
Exact Mass591.07
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H29Cl4N3O3S/c26-19-15-20(27)17-22(16-19)36(34,35)31-21-8-12-32(13-9-21)11-3-1-2-10-30-25(33)7-5-18-4-6-23(28)24(29)14-18/h4-7,14-17,21,31H,1-3,8-13H2,(H,30,33)/b7-5+
InChIKeyMIPHERPUAFQKEK-FNORWQNLSA-N
XLogP6.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.40
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529344) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is MIPHERPUAFQKEK-FNORWQNLSA-N. The full InChI is InChI=1S/C25H29Cl4N3O3S/c26-19-15-20(27)17-22(16-19)36(34,35)31-21-8-12-32(13-9-21)11-3-1-2-10-30-25(33)7-5-18-4-6-23(28)24(29)14-18/h4-7,14-17,21,31H,1-3,8-13H2,(H,30,33)/b7-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 593.40 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)sulfonylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).