2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

C20H24N2O4S — CID 110824502

IUPAC2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-18-9-7-16(8-10-18)14-21-15-20(23)17-5-4-6-19(13-17)27(24,25)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14-15H2,1H3
InChIKeyNJBIXSIAJJACSL-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.45
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824502) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824502
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-18-9-7-16(8-10-18)14-21-15-20(23)17-5-4-6-19(13-17)27(24,25)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14-15H2,1H3
InChIKeyNJBIXSIAJJACSL-UHFFFAOYSA-N
XLogP2.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
ethyl 1-[3-[2-[(4-methylphenyl)methylamino]acetyl]phenyl]sulfonylpiperidine-4-carboxylate
CID 110825086
2-(benzylamino)-1-(3-morpholin-4-ylsulfonylphenyl)ethanone
CID 110824752
2-[(4-methylphenyl)methylamino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824705
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]ethanone
CID 110829140
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829458
2-(4-methoxyphenyl)-1-[2-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]ethanone
CID 161146856
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
2-[(4-methylphenyl)methylamino]-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110824502) is 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is COc1ccc(CNCC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is NJBIXSIAJJACSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-18-9-7-16(8-10-18)14-21-15-20(23)17-5-4-6-19(13-17)27(24,25)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14-15H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 388.49 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).