(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

C16H17IN2O5S — CID 16572621

IUPAC(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1cccc(I)c1
InChIInChI=1S/C16H17IN2O5S/c1-18-11-14(25(21,22)19-5-7-23-8-6-19)10-15(18)16(20)24-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3
InChIKeyHYNJHSLFYNUJLV-UHFFFAOYSA-N
MW476.29 g/mol
LogP1.87
Rot. Bonds4

About (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate

(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (PubChem CID 16572621) has the molecular formula C16H17IN2O5S and a molecular weight of 476.29 g/mol. Its IUPAC name is (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
PubChem CID16572621
Molecular FormulaC16H17IN2O5S
Molecular Weight476.29 g/mol
Exact Mass475.99
IUPAC Name(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
SMILESCn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1cccc(I)c1
InChIInChI=1S/C16H17IN2O5S/c1-18-11-14(25(21,22)19-5-7-23-8-6-19)10-15(18)16(20)24-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3
InChIKeyHYNJHSLFYNUJLV-UHFFFAOYSA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572505
(2-methoxy-4-methoxycarbonylphenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate
CID 16572627
methyl 3-(3-morpholin-4-ylsulfonylbenzoyl)oxybenzoate
CID 7924246
phenyl 3-morpholin-4-ylsulfonylbenzoate
CID 2679267
N-(2-chlorophenyl)-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17425555
1-methyl-N-(6-methyl-2-pyridinyl)-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 17405267
N-tert-butyl-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 22519046
(3-fluorophenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 8779251
3-iodo-N-(3-morpholin-4-ylsulfonylphenyl)benzamide
CID 42991896
4-[4-(3-iodophenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 71903877
[3-(4-methylanilino)phenyl] 3-morpholin-4-ylsulfonylbenzoate
CID 1381654
1-methyl-4-morpholin-4-ylsulfonyl-N-(2-phenylethyl)pyrrole-2-carboxamide
CID 22519089

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The IUPAC name of (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate (CID 16572621) is (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate.
What is the SMILES notation for (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The canonical SMILES for (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1cccc(I)c1.
What is the InChIKey of (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
The InChIKey is HYNJHSLFYNUJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2O5S/c1-18-11-14(25(21,22)19-5-7-23-8-6-19)10-15(18)16(20)24-13-4-2-3-12(17)9-13/h2-4,9-11H,5-8H2,1H3.
What are the key properties of (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate?
(3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate has a molecular weight of 476.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 16572621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).