1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

C12H18IN2O3S+ — CID 7366109

IUPAC1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1I
InChIInChI=1S/C12H17IN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyVQGDYMPFYDXSIT-UHFFFAOYSA-O
MW397.26 g/mol
LogP-0.18
Rot. Bonds3

About 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium

1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (PubChem CID 7366109) has the molecular formula C12H18IN2O3S+ and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.

Molecular Properties

Compound Name1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
PubChem CID7366109
Molecular FormulaC12H18IN2O3S+
Molecular Weight397.26 g/mol
Exact Mass397.01
IUPAC Name1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1I
InChIInChI=1S/C12H17IN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3/p+1
InChIKeyVQGDYMPFYDXSIT-UHFFFAOYSA-O
XLogP-0.18
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 2979675
1-(4-iodo-3-methoxyphenyl)sulfonylpyrrolidine
CID 19132660
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7964116
ethyl N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 9081620
3-iodo-4-methoxybenzenesulfonyl chloride
CID 4961876
4-cyclopropylidene-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
CID 121187227
1-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-3-propylthiourea
CID 8561853
1-ethyl-4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-ium
CID 6957248
N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-2-(2-methylphenyl)acetamide
CID 9081697
ethyl 4-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylanilino]-4-oxobutanoate
CID 9081700
4-(4-methoxy-3-methylphenyl)sulfonylmorpholine
CID 847008

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The IUPAC name of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium (CID 7366109) is 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium.
What is the SMILES notation for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The canonical SMILES for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1I.
What is the InChIKey of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
The InChIKey is VQGDYMPFYDXSIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17IN2O3S/c1-14-5-7-15(8-6-14)19(16,17)10-3-4-12(18-2)11(13)9-10/h3-4,9H,5-8H2,1-2H3/p+1.
What are the key properties of 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium?
1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium has a molecular weight of 397.26 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-4-methoxyphenyl)sulfonyl-4-methylpiperazin-4-ium is sourced from PubChem (CID 7366109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).