2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C18H19IN2O3S — CID 110824462

IUPAC2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19IN2O3S/c19-15-6-8-16(9-7-15)20-13-18(22)14-4-3-5-17(12-14)25(23,24)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2
InChIKeyJBWRVJFIZMQXJY-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.37
Rot. Bonds6

About 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824462) has the molecular formula C18H19IN2O3S and a molecular weight of 470.33 g/mol. Its IUPAC name is 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824462
Molecular FormulaC18H19IN2O3S
Molecular Weight470.33 g/mol
Exact Mass470.02
IUPAC Name2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CNc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C18H19IN2O3S/c19-15-6-8-16(9-7-15)20-13-18(22)14-4-3-5-17(12-14)25(23,24)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2
InChIKeyJBWRVJFIZMQXJY-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828967
2-[4-(2-ethylpiperidin-1-yl)sulfonylanilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828974
N-ethyl-4-[[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-N-phenylbenzenesulfonamide
CID 110828976
2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
CID 110824552
2-[4-nitro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824505
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829801
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829061

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110824462) is 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is O=C(CNc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is JBWRVJFIZMQXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O3S/c19-15-6-8-16(9-7-15)20-13-18(22)14-4-3-5-17(12-14)25(23,24)21-10-1-2-11-21/h3-9,12,20H,1-2,10-11,13H2.
What are the key properties of 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 470.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).