4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

C19H20Cl2N4O3S — CID 55993904

IUPAC4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C19H20Cl2N4O3S/c1-22-29(27,28)16-5-2-14(3-6-16)4-7-18(26)24-8-10-25(11-9-24)19-17(21)12-15(20)13-23-19/h2-7,12-13,22H,8-11H2,1H3
InChIKeyJJQROGHVRSSNCS-UHFFFAOYSA-N
MW455.37 g/mol
LogP2.66
Rot. Bonds5

About 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide

4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (PubChem CID 55993904) has the molecular formula C19H20Cl2N4O3S and a molecular weight of 455.37 g/mol. Its IUPAC name is 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
PubChem CID55993904
Molecular FormulaC19H20Cl2N4O3S
Molecular Weight455.37 g/mol
Exact Mass454.06
IUPAC Name4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C=CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C19H20Cl2N4O3S/c1-22-29(27,28)16-5-2-14(3-6-16)4-7-18(26)24-8-10-25(11-9-24)19-17(21)12-15(20)13-23-19/h2-7,12-13,22H,8-11H2,1H3
InChIKeyJJQROGHVRSSNCS-UHFFFAOYSA-N
XLogP2.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzenesulfonamide
CID 34317435
4-[3-(3,5-dimethylpiperazin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 126775430
2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119844349
4-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 94654483
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
N-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 71252515
4-[(E)-3-(4-benzylpiperidin-1-yl)-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide
CID 25326457
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372116
(E)-1-[4-[2-amino-6-(2,4-dichlorophenyl)pteridin-4-yl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 110194643
N-(furan-2-ylmethyl)-4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]benzenesulfonamide
CID 17459740
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
N-[2-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 55933429

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide (CID 55993904) is 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C=CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
The InChIKey is JJQROGHVRSSNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3S/c1-22-29(27,28)16-5-2-14(3-6-16)4-7-18(26)24-8-10-25(11-9-24)19-17(21)12-15(20)13-23-19/h2-7,12-13,22H,8-11H2,1H3.
What are the key properties of 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide?
4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide has a molecular weight of 455.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 55993904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).