N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C22H27Cl2N3O3S — CID 76870664

IUPACN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H27Cl2N3O3S/c1-26(2)13-4-14-27(16-18-7-11-20(23)21(24)15-18)22(28)12-8-17-5-9-19(10-6-17)25-31(3,29)30/h5-12,15,25H,4,13-14,16H2,1-3H3
InChIKeyUQRXKQNQFWNXKF-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.36
Rot. Bonds10

About N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 76870664) has the molecular formula C22H27Cl2N3O3S and a molecular weight of 484.45 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID76870664
Molecular FormulaC22H27Cl2N3O3S
Molecular Weight484.45 g/mol
Exact Mass483.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C22H27Cl2N3O3S/c1-26(2)13-4-14-27(16-18-7-11-20(23)21(24)15-18)22(28)12-8-17-5-9-19(10-6-17)25-31(3,29)30/h5-12,15,25H,4,13-14,16H2,1-3H3
InChIKeyUQRXKQNQFWNXKF-UHFFFAOYSA-N
XLogP4.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetamidophenyl)-N-[(3,4-dichlorophenyl)methyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 76878663
(E)-3-[4-(methanesulfonamido)phenyl]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 31245132
3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 72688526
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
CID 98917558
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 82325965
(E)-N-[(2R)-2-cyanopropyl]-N-ethyl-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51983675
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]isoquinoline-1-carboxamide
CID 52822247
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 76870664) is N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C=Cc1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is UQRXKQNQFWNXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3S/c1-26(2)13-4-14-27(16-18-7-11-20(23)21(24)15-18)22(28)12-8-17-5-9-19(10-6-17)25-31(3,29)30/h5-12,15,25H,4,13-14,16H2,1-3H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 484.45 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-[3-(dimethylamino)propyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 76870664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).