2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C24H31N3O5S2 — CID 110827989

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1
InChIInChI=1S/C24H31N3O5S2/c1-19-12-16-27(17-13-19)34(31,32)23-10-6-21(7-11-23)25-18-24(28)20-4-8-22(9-5-20)33(29,30)26-14-2-3-15-26/h4-11,19,25H,2-3,12-18H2,1H3
InChIKeyOCAWBUQTJRECNT-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.19
Rot. Bonds8

About 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110827989) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110827989
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1
InChIInChI=1S/C24H31N3O5S2/c1-19-12-16-27(17-13-19)34(31,32)23-10-6-21(7-11-23)25-18-24(28)20-4-8-22(9-5-20)33(29,30)26-14-2-3-15-26/h4-11,19,25H,2-3,12-18H2,1H3
InChIKeyOCAWBUQTJRECNT-UHFFFAOYSA-N
XLogP3.19
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
1-(4-fluorophenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825400
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110827989) is 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is CC1CCN(S(=O)(=O)c2ccc(NCC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is OCAWBUQTJRECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-19-12-16-27(17-13-19)34(31,32)23-10-6-21(7-11-23)25-18-24(28)20-4-8-22(9-5-20)33(29,30)26-14-2-3-15-26/h4-11,19,25H,2-3,12-18H2,1H3.
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 505.66 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110827989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).