2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C20H24N2O3S — CID 110824087

IUPAC2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-6-5-7-18(14-16)21-15-20(23)17-8-10-19(11-9-17)26(24,25)22-12-3-2-4-13-22/h5-11,14,21H,2-4,12-13,15H2,1H3
InChIKeyVNNUXUFBGIABQQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.46
Rot. Bonds6

About 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824087) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824087
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESCc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C20H24N2O3S/c1-16-6-5-7-18(14-16)21-15-20(23)17-8-10-19(11-9-17)26(24,25)22-12-3-2-4-13-22/h5-11,14,21H,2-4,12-13,15H2,1H3
InChIKeyVNNUXUFBGIABQQ-UHFFFAOYSA-N
XLogP3.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824072
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
2-(3-chloro-4-methoxyanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824050
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 110824087) is 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is Cc1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is VNNUXUFBGIABQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-16-6-5-7-18(14-16)21-15-20(23)17-8-10-19(11-9-17)26(24,25)22-12-3-2-4-13-22/h5-11,14,21H,2-4,12-13,15H2,1H3.
What are the key properties of 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 372.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).