[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

C20H21IN2O6S — CID 23931463

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C20H21IN2O6S/c1-13-10-14(21)4-6-17(13)22-19(25)12-29-20(26)16-11-15(5-7-18(16)24)30(27,28)23-8-2-3-9-23/h4-7,10-11,24H,2-3,8-9,12H2,1H3,(H,22,25)
InChIKeyKZVRWQUJFNALHC-UHFFFAOYSA-N
MW544.37 g/mol
LogP2.89
Rot. Bonds6

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 23931463) has the molecular formula C20H21IN2O6S and a molecular weight of 544.37 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID23931463
Molecular FormulaC20H21IN2O6S
Molecular Weight544.37 g/mol
Exact Mass544.02
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C20H21IN2O6S/c1-13-10-14(21)4-6-17(13)22-19(25)12-29-20(26)16-11-15(5-7-18(16)24)30(27,28)23-8-2-3-9-23/h4-7,10-11,24H,2-3,8-9,12H2,1H3,(H,22,25)
InChIKeyKZVRWQUJFNALHC-UHFFFAOYSA-N
XLogP2.89
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(2,4-dimethylphenyl)-2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzamide
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[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
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[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 5218006
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
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[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
[2-(2-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2557921
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3566392
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 3397844
N-(2,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate (CID 23931463) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is KZVRWQUJFNALHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O6S/c1-13-10-14(21)4-6-17(13)22-19(25)12-29-20(26)16-11-15(5-7-18(16)24)30(27,28)23-8-2-3-9-23/h4-7,10-11,24H,2-3,8-9,12H2,1H3,(H,22,25).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 544.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 23931463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).