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

C27H35Cl2N3O4S — CID 44533734

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-36-23-9-11-24(12-10-23)37(34,35)31-19-22-6-5-17-32(20-22)16-4-2-3-15-30-27(33)14-8-21-7-13-25(28)26(29)18-21/h7-14,18,22,31H,2-6,15-17,19-20H2,1H3,(H,30,33)/b14-8+
InChIKeyWCXKJWUOTNMBJM-RIYZIHGNSA-N
MW568.57 g/mol
LogP4.99
Rot. Bonds13

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533734) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533734
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C27H35Cl2N3O4S/c1-36-23-9-11-24(12-10-23)37(34,35)31-19-22-6-5-17-32(20-22)16-4-2-3-15-30-27(33)14-8-21-7-13-25(28)26(29)18-21/h7-14,18,22,31H,2-6,15-17,19-20H2,1H3,(H,30,33)/b14-8+
InChIKeyWCXKJWUOTNMBJM-RIYZIHGNSA-N
XLogP4.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533723
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-methylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44534185
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44534199
(E)-3-(3,4-dichlorophenyl)-N-(5-(4-(4-methoxyphenyl)piperidin-1-yl)pentyl)acrylamide
CID 44444032
3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533726
Cambridge id 7023196
CID 1075489
N-(4-chlorophenethyl)-2-(1-((4-methoxyphenyl)sulfonyl)piperidin-2-yl)acetamide
CID 16826833
2-(4-Chlorophenyl)-N-{2-[4-(4-methoxybenzenesulfonyl)piperazin-1-YL]ethyl}acetamide
CID 18571787
N-[2-(3,4-dichlorophenyl)ethyl]-8-[4-(trifluoromethoxy)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90963837
N-[1-[3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 55933538
N-[1-[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 98890350
N-(2-chlorobenzyl)-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide
CID 1003823

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533734) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is COc1ccc(S(=O)(=O)NCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is WCXKJWUOTNMBJM-RIYZIHGNSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-36-23-9-11-24(12-10-23)37(34,35)31-19-22-6-5-17-32(20-22)16-4-2-3-15-30-27(33)14-8-21-7-13-25(28)26(29)18-21/h7-14,18,22,31H,2-6,15-17,19-20H2,1H3,(H,30,33)/b14-8+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 568.57 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).