1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone

C20H24ClN3O4S — CID 56524614

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C20H24ClN3O4S/c1-15-13-17(28-2)5-8-19(15)22-14-20(25)23-9-11-24(12-10-23)29(26,27)18-6-3-16(21)4-7-18/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyDHTCFTIFBJIVBE-UHFFFAOYSA-N
MW437.95 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone (PubChem CID 56524614) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone
PubChem CID56524614
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone
SMILESCOc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1
InChIInChI=1S/C20H24ClN3O4S/c1-15-13-17(28-2)5-8-19(15)22-14-20(25)23-9-11-24(12-10-23)29(26,27)18-6-3-16(21)4-7-18/h3-8,13,22H,9-12,14H2,1-2H3
InChIKeyDHTCFTIFBJIVBE-UHFFFAOYSA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 26216088
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
CID 46797699
[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 16523439
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
(2-bromo-5-methoxyphenyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 2710655
2-(cyclopropylmethylamino)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678690
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
2-[(4-methoxyphenyl)methylamino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 1429409
1-[4-(4-methoxy-2-methylphenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110818820
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[1-(5-methylfuran-2-yl)ethylamino]ethanone
CID 112771094

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone (CID 56524614) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone is COc1ccc(NCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone?
The InChIKey is DHTCFTIFBJIVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S/c1-15-13-17(28-2)5-8-19(15)22-14-20(25)23-9-11-24(12-10-23)29(26,27)18-6-3-16(21)4-7-18/h3-8,13,22H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone has a molecular weight of 437.95 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone is sourced from PubChem (CID 56524614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).