5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid

C11H13IN2O5S — CID 103962395

IUPAC5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H13IN2O5S/c1-11(2,10(13)17)14-20(18,19)6-3-4-8(12)7(5-6)9(15)16/h3-5,14H,1-2H3,(H2,13,17)(H,15,16)
InChIKeyCQZHUBCBWPNVQQ-UHFFFAOYSA-N
MW412.21 g/mol
LogP0.53
Rot. Bonds5

About 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid

5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid (PubChem CID 103962395) has the molecular formula C11H13IN2O5S and a molecular weight of 412.21 g/mol. Its IUPAC name is 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid.

Molecular Properties

Compound Name5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid
PubChem CID103962395
Molecular FormulaC11H13IN2O5S
Molecular Weight412.21 g/mol
Exact Mass411.96
IUPAC Name5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid
SMILESCC(C)(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C11H13IN2O5S/c1-11(2,10(13)17)14-20(18,19)6-3-4-8(12)7(5-6)9(15)16/h3-5,14H,1-2H3,(H2,13,17)(H,15,16)
InChIKeyCQZHUBCBWPNVQQ-UHFFFAOYSA-N
XLogP0.53
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 103962339
5-(dimethylaminosulfamoyl)-2-iodobenzoic acid
CID 103962667
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
5-fluorosulfonyl-2-iodobenzoic acid
CID 166000203
2-[(4-cyano-3-methylphenyl)sulfonylamino]-2-methylpropanamide
CID 106833125
2-iodo-5-(pyrimidin-2-ylsulfamoyl)benzoic acid
CID 103962224
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369

Frequently Asked Questions

What is the IUPAC name of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The IUPAC name of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid (CID 103962395) is 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid.
What is the SMILES notation for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The canonical SMILES for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid is CC(C)(NS(=O)(=O)c1ccc(I)c(C(=O)O)c1)C(N)=O.
What is the InChIKey of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid?
The InChIKey is CQZHUBCBWPNVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O5S/c1-11(2,10(13)17)14-20(18,19)6-3-4-8(12)7(5-6)9(15)16/h3-5,14H,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid?
5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid has a molecular weight of 412.21 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-2-methyl-1-oxopropan-2-yl)sulfamoyl]-2-iodobenzoic acid is sourced from PubChem (CID 103962395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).