(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

C15H20IN3O3S — CID 38604389

IUPAC(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1I)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C15H20IN3O3S/c16-14-6-2-1-5-13(14)15(20)17-9-11-19(12-10-17)23(21,22)18-7-3-4-8-18/h1-2,5-6H,3-4,7-12H2
InChIKeyXBMGNVNRWPPDTQ-UHFFFAOYSA-N
MW449.31 g/mol
LogP1.39
Rot. Bonds3

About (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone

(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 38604389) has the molecular formula C15H20IN3O3S and a molecular weight of 449.31 g/mol. Its IUPAC name is (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
PubChem CID38604389
Molecular FormulaC15H20IN3O3S
Molecular Weight449.31 g/mol
Exact Mass449.03
IUPAC Name(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1I)N1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C15H20IN3O3S/c16-14-6-2-1-5-13(14)15(20)17-9-11-19(12-10-17)23(21,22)18-7-3-4-8-18/h1-2,5-6H,3-4,7-12H2
InChIKeyXBMGNVNRWPPDTQ-UHFFFAOYSA-N
XLogP1.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
[4-(benzenesulfonyl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 27509864
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 34343631
2-[4-(2-iodobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27807016
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
[2-(4-fluoroanilino)phenyl]-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 30890047
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543646

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone (CID 38604389) is (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is O=C(c1ccccc1I)N1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XBMGNVNRWPPDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20IN3O3S/c16-14-6-2-1-5-13(14)15(20)17-9-11-19(12-10-17)23(21,22)18-7-3-4-8-18/h1-2,5-6H,3-4,7-12H2.
What are the key properties of (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone?
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 449.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 38604389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).