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

C30H49Cl2N3O3S — CID 44533727

IUPAC3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCCCCCCCCS(=O)(=O)NCCCC1CCN(CCCCCNC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H49Cl2N3O3S/c1-2-3-4-5-6-10-24-39(37,38)34-20-11-12-26-17-22-35(23-18-26)21-9-7-8-19-33-30(36)16-14-27-13-15-28(31)29(32)25-27/h13-16,25-26,34H,2-12,17-24H2,1H3,(H,33,36)
InChIKeyYENRBNZRDDVVIP-UHFFFAOYSA-N
MW602.71 g/mol
LogP7.07
Rot. Bonds20

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

3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533727) has the molecular formula C30H49Cl2N3O3S and a molecular weight of 602.71 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533727
Molecular FormulaC30H49Cl2N3O3S
Molecular Weight602.71 g/mol
Exact Mass601.29
IUPAC Name3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCCCCCCCCS(=O)(=O)NCCCC1CCN(CCCCCNC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H49Cl2N3O3S/c1-2-3-4-5-6-10-24-39(37,38)34-20-11-12-26-17-22-35(23-18-26)21-9-7-8-19-33-30(36)16-14-27-13-15-28(31)29(32)25-27/h13-16,25-26,34H,2-12,17-24H2,1H3,(H,33,36)
InChIKeyYENRBNZRDDVVIP-UHFFFAOYSA-N
XLogP7.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 57.07
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 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533727) is 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide is CCCCCCCCS(=O)(=O)NCCCC1CCN(CCCCCNC(=O)C=Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is YENRBNZRDDVVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49Cl2N3O3S/c1-2-3-4-5-6-10-24-39(37,38)34-20-11-12-26-17-22-35(23-18-26)21-9-7-8-19-33-30(36)16-14-27-13-15-28(31)29(32)25-27/h13-16,25-26,34H,2-12,17-24H2,1H3,(H,33,36).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?
3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 602.71 g/mol, XLogP of 7.07, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[5-[4-[3-(octylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).