2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate

C15H22INO4S — CID 72962931

IUPAC2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(CI)CC(=O)OCC(C)C)cc1
InChIInChI=1S/C15H22INO4S/c1-11(2)10-21-15(18)8-13(9-16)17-22(19,20)14-6-4-12(3)5-7-14/h4-7,11,13,17H,8-10H2,1-3H3
InChIKeyRWJDHJXWZJJXNF-UHFFFAOYSA-N
MW439.32 g/mol
LogP2.67
Rot. Bonds8

About 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate

2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 72962931) has the molecular formula C15H22INO4S and a molecular weight of 439.32 g/mol. Its IUPAC name is 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID72962931
Molecular FormulaC15H22INO4S
Molecular Weight439.32 g/mol
Exact Mass439.03
IUPAC Name2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(CI)CC(=O)OCC(C)C)cc1
InChIInChI=1S/C15H22INO4S/c1-11(2)10-21-15(18)8-13(9-16)17-22(19,20)14-6-4-12(3)5-7-14/h4-7,11,13,17H,8-10H2,1-3H3
InChIKeyRWJDHJXWZJJXNF-UHFFFAOYSA-N
XLogP2.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
N-(2,6-dimethylhept-1-en-4-yl)-4-methylbenzenesulfonamide
CID 57149498
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
methyl (4S)-5-hydroxy-4-[(4-methylphenyl)sulfonylamino]pentanoate
CID 10957585
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
ethyl (2S,3S)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanoate
CID 59033490
butan-2-yl 3-[(4-methylphenyl)sulfonylamino]butanoate
CID 70166955
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185109

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate (CID 72962931) is 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(CI)CC(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is RWJDHJXWZJJXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22INO4S/c1-11(2)10-21-15(18)8-13(9-16)17-22(19,20)14-6-4-12(3)5-7-14/h4-7,11,13,17H,8-10H2,1-3H3.
What are the key properties of 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate?
2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 439.32 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-iodo-3-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 72962931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).