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

C27H34Cl2FN3O3S — CID 45480771

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34Cl2FN3O3S/c28-25-10-4-22(20-26(25)29)5-11-27(34)31-15-2-1-3-17-33-18-13-21(14-19-33)12-16-32-37(35,36)24-8-6-23(30)7-9-24/h4-11,20-21,32H,1-3,12-19H2,(H,31,34)/b11-5+
InChIKeyCVHFRZGHFAJTMH-VZUCSPMQSA-N
MW570.56 g/mol
LogP5.51
Rot. Bonds13

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 45480771) has the molecular formula C27H34Cl2FN3O3S and a molecular weight of 570.56 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID45480771
Molecular FormulaC27H34Cl2FN3O3S
Molecular Weight570.56 g/mol
Exact Mass569.17
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H34Cl2FN3O3S/c28-25-10-4-22(20-26(25)29)5-11-27(34)31-15-2-1-3-17-33-18-13-21(14-19-33)12-16-32-37(35,36)24-8-6-23(30)7-9-24/h4-11,20-21,32H,1-3,12-19H2,(H,31,34)/b11-5+
InChIKeyCVHFRZGHFAJTMH-VZUCSPMQSA-N
XLogP5.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.51
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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Related Compounds

(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 45481261
3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533732
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
4-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 44529162
(2E,4E)-5-(3,4-dichlorophenyl)-N-(3-morpholin-4-ylpropyl)penta-2,4-dienamide
CID 10270426
3-chloro-N-[3-[4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44525568
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 45480771) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCNS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is CVHFRZGHFAJTMH-VZUCSPMQSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O3S/c28-25-10-4-22(20-26(25)29)5-11-27(34)31-15-2-1-3-17-33-18-13-21(14-19-33)12-16-32-37(35,36)24-8-6-23(30)7-9-24/h4-11,20-21,32H,1-3,12-19H2,(H,31,34)/b11-5+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 570.56 g/mol, XLogP of 5.51, 13 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-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 45480771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).