4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C13H19IN2O2S — CID 3870140

IUPAC4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C13H19IN2O2S/c1-15-9-7-12(8-10-15)16(2)19(17,18)13-5-3-11(14)4-6-13/h3-6,12H,7-10H2,1-2H3
InChIKeyAQTJQKXESLVQJG-UHFFFAOYSA-N
MW394.28 g/mol
LogP2.01
Rot. Bonds3

About 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide

4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 3870140) has the molecular formula C13H19IN2O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID3870140
Molecular FormulaC13H19IN2O2S
Molecular Weight394.28 g/mol
Exact Mass394.02
IUPAC Name4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESCN1CCC(N(C)S(=O)(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C13H19IN2O2S/c1-15-9-7-12(8-10-15)16(2)19(17,18)13-5-3-11(14)4-6-13/h3-6,12H,7-10H2,1-2H3
InChIKeyAQTJQKXESLVQJG-UHFFFAOYSA-N
XLogP2.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 3870140) is 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is CN1CCC(N(C)S(=O)(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is AQTJQKXESLVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2S/c1-15-9-7-12(8-10-15)16(2)19(17,18)13-5-3-11(14)4-6-13/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 394.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 3870140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).