2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid

C13H17IN2O4S — CID 63111221

IUPAC2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17IN2O4S/c14-10-5-6-12(11(9-10)13(17)18)15-21(19,20)16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8H2,(H,17,18)
InChIKeyDKPLFBNEDWQTTC-UHFFFAOYSA-N
MW424.26 g/mol
LogP2.52
Rot. Bonds4

About 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid

2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid (PubChem CID 63111221) has the molecular formula C13H17IN2O4S and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
PubChem CID63111221
Molecular FormulaC13H17IN2O4S
Molecular Weight424.26 g/mol
Exact Mass424.00
IUPAC Name2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1NS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H17IN2O4S/c14-10-5-6-12(11(9-10)13(17)18)15-21(19,20)16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8H2,(H,17,18)
InChIKeyDKPLFBNEDWQTTC-UHFFFAOYSA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.52
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

5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
N-(4-fluoro-2-iodophenyl)piperidine-1-sulfonamide
CID 79766739
2-chloro-4-(piperidin-1-ylsulfonylamino)benzoic acid
CID 61398444
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
4-nitro-2-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 63110789
2-[(3-chlorophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330272
2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167940996
4-chloro-3-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 29280963
2-[(2-bromophenyl)sulfonylamino]-5-iodobenzoic acid
CID 45330293
2-(piperidin-1-ylsulfonylamino)pyridine-3-carboxylic acid
CID 63654456
N-phenylpyrrolidine-1-sulfonamide
CID 45117555
2-(ethylamino)-5-iodobenzoic acid
CID 68830634

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid?
The IUPAC name of 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid (CID 63111221) is 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid.
What is the SMILES notation for 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid?
The canonical SMILES for 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1NS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid?
The InChIKey is DKPLFBNEDWQTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O4S/c14-10-5-6-12(11(9-10)13(17)18)15-21(19,20)16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8H2,(H,17,18).
What are the key properties of 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid?
2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid has a molecular weight of 424.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylsulfonylamino)-5-iodobenzoic acid is sourced from PubChem (CID 63111221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).