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

C29H39Cl2N3O4S — CID 44533726

IUPAC3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)NCCCC2CCN(CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39Cl2N3O4S/c1-38-25-9-11-26(12-10-25)39(36,37)33-18-5-6-23-15-20-34(21-16-23)19-4-2-3-17-32-29(35)14-8-24-7-13-27(30)28(31)22-24/h7-14,22-23,33H,2-6,15-21H2,1H3,(H,32,35)
InChIKeyMSXREVCPXNFFBZ-UHFFFAOYSA-N
MW596.62 g/mol
LogP5.77
Rot. Bonds15

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

3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533726) has the molecular formula C29H39Cl2N3O4S and a molecular weight of 596.62 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533726
Molecular FormulaC29H39Cl2N3O4S
Molecular Weight596.62 g/mol
Exact Mass595.20
IUPAC Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccc(S(=O)(=O)NCCCC2CCN(CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H39Cl2N3O4S/c1-38-25-9-11-26(12-10-25)39(36,37)33-18-5-6-23-15-20-34(21-16-23)19-4-2-3-17-32-29(35)14-8-24-7-13-27(30)28(31)22-24/h7-14,22-23,33H,2-6,15-21H2,1H3,(H,32,35)
InChIKeyMSXREVCPXNFFBZ-UHFFFAOYSA-N
XLogP5.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 55.77
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'}

Analyze 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-(4-(4-methoxyphenyl)piperidin-1-yl)butyl)acrylamide
CID 44444003
(E)-3-(3,4-dichlorophenyl)-N-(5-(4-(4-methoxyphenyl)piperidin-1-yl)pentyl)acrylamide
CID 44444032
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[[(4-methoxyphenyl)sulfonylamino]methyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533734
Cambridge id 7023196
CID 1075489
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
Tert-butyl 4-[2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 164862045
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533726) is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is COc1ccc(S(=O)(=O)NCCCC2CCN(CCCCCNC(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is MSXREVCPXNFFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N3O4S/c1-38-25-9-11-26(12-10-25)39(36,37)33-18-5-6-23-15-20-34(21-16-23)19-4-2-3-17-32-29(35)14-8-24-7-13-27(30)28(31)22-24/h7-14,22-23,33H,2-6,15-21H2,1H3,(H,32,35).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 596.62 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-[(4-methoxyphenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).