1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone

C19H22IN3O3S — CID 46797699

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
SMILESCc1cc(I)ccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22IN3O3S/c1-15-13-16(20)7-8-18(15)21-14-19(24)22-9-11-23(12-10-22)27(25,26)17-5-3-2-4-6-17/h2-8,13,21H,9-12,14H2,1H3
InChIKeyMKYLSHINKZQEAJ-UHFFFAOYSA-N
MW499.37 g/mol
LogP2.54
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone (PubChem CID 46797699) has the molecular formula C19H22IN3O3S and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
PubChem CID46797699
Molecular FormulaC19H22IN3O3S
Molecular Weight499.37 g/mol
Exact Mass499.04
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone
SMILESCc1cc(I)ccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22IN3O3S/c1-15-13-16(20)7-8-18(15)21-14-19(24)22-9-11-23(12-10-22)27(25,26)17-5-3-2-4-6-17/h2-8,13,21H,9-12,14H2,1H3
InChIKeyMKYLSHINKZQEAJ-UHFFFAOYSA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluoro-4-methylanilino)ethanone
CID 9101098
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(5-chloro-2-fluoroanilino)ethanone
CID 51490486
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,5-difluoroanilino)ethanone
CID 51252716
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxy-2-methylanilino)ethanone
CID 56524614
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-methyl-3-nitroanilino)ethanone
CID 9102565
2-(2-bromoanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 42069158
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
(2R)-1,4-bis(benzenesulfonyl)-N-(4-iodo-2-methylphenyl)piperazine-2-carboxamide
CID 126116554
2-(2,6-dimethylanilino)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 78822838
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone (CID 46797699) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone is Cc1cc(I)ccc1NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone?
The InChIKey is MKYLSHINKZQEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O3S/c1-15-13-16(20)7-8-18(15)21-14-19(24)22-9-11-23(12-10-22)27(25,26)17-5-3-2-4-6-17/h2-8,13,21H,9-12,14H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone has a molecular weight of 499.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-iodo-2-methylanilino)ethanone is sourced from PubChem (CID 46797699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).