2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

C12H16INO4S — CID 43468127

IUPAC2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H16INO4S/c1-12(2,3)10(11(15)16)14-19(17,18)9-6-4-8(13)5-7-9/h4-7,10,14H,1-3H3,(H,15,16)
InChIKeyDITBGAQRILVNMI-UHFFFAOYSA-N
MW397.23 g/mol
LogP2.07
Rot. Bonds4

About 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid

2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (PubChem CID 43468127) has the molecular formula C12H16INO4S and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
PubChem CID43468127
Molecular FormulaC12H16INO4S
Molecular Weight397.23 g/mol
Exact Mass396.98
IUPAC Name2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccc(I)cc1)C(=O)O
InChIInChI=1S/C12H16INO4S/c1-12(2,3)10(11(15)16)14-19(17,18)9-6-4-8(13)5-7-9/h4-7,10,14H,1-3H3,(H,15,16)
InChIKeyDITBGAQRILVNMI-UHFFFAOYSA-N
XLogP2.07
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61141889
(2S)-3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 61142393
3,3-dimethyl-2-[(4-nitrophenyl)sulfonylamino]butanoic acid
CID 43468059
2-[(4-cyanophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468041
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 106605293
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 63288060
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 113353088
(2R)-2-[(2,4-dibromophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927043
(2S)-3-(ethylamino)-2-[(4-iodophenyl)sulfonylamino]propanoic acid;hydrochloride
CID 86754155
(2R)-2-[(2,6-dichlorophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927101
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid (CID 43468127) is 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NS(=O)(=O)c1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
The InChIKey is DITBGAQRILVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO4S/c1-12(2,3)10(11(15)16)14-19(17,18)9-6-4-8(13)5-7-9/h4-7,10,14H,1-3H3,(H,15,16).
What are the key properties of 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid?
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid has a molecular weight of 397.23 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43468127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).