N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide

C15H22INO2S — CID 135072844

IUPACN-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide
SMILESC=C(CN(CCI)S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22INO2S/c1-12(2)14(4)11-17(10-9-16)20(18,19)15-7-5-13(3)6-8-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyAWTSUZIVCKDMSW-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.63
Rot. Bonds7

About N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide

N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide (PubChem CID 135072844) has the molecular formula C15H22INO2S and a molecular weight of 407.32 g/mol. Its IUPAC name is N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide
PubChem CID135072844
Molecular FormulaC15H22INO2S
Molecular Weight407.32 g/mol
Exact Mass407.04
IUPAC NameN-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide
SMILESC=C(CN(CCI)S(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22INO2S/c1-12(2)14(4)11-17(10-9-16)20(18,19)15-7-5-13(3)6-8-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyAWTSUZIVCKDMSW-UHFFFAOYSA-N
XLogP3.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide?
The IUPAC name of N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide (CID 135072844) is N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide.
What is the SMILES notation for N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide?
The canonical SMILES for N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide is C=C(CN(CCI)S(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide?
The InChIKey is AWTSUZIVCKDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO2S/c1-12(2)14(4)11-17(10-9-16)20(18,19)15-7-5-13(3)6-8-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide?
N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide has a molecular weight of 407.32 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodoethyl)-4-methyl-N-(3-methyl-2-methylidenebutyl)benzenesulfonamide is sourced from PubChem (CID 135072844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).