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

C20H22N2O4S — CID 110824072

IUPAC2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H22N2O4S/c1-15(23)17-5-4-6-18(13-17)21-14-20(24)16-7-9-19(10-8-16)27(25,26)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14H2,1H3
InChIKeyWMIFGZYRWJJJLR-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.97
Rot. Bonds7

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

2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 110824072) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID110824072
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H22N2O4S/c1-15(23)17-5-4-6-18(13-17)21-14-20(24)16-7-9-19(10-8-16)27(25,26)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14H2,1H3
InChIKeyWMIFGZYRWJJJLR-UHFFFAOYSA-N
XLogP2.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
N-(3-acetylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9244621
2-(3-chloro-4-methoxyanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824050
1-(3-acetylphenyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 171536164
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 110824072) is 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is CC(=O)c1cccc(NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is WMIFGZYRWJJJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-15(23)17-5-4-6-18(13-17)21-14-20(24)16-7-9-19(10-8-16)27(25,26)22-11-2-3-12-22/h4-10,13,21H,2-3,11-12,14H2,1H3.
What are the key properties of 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 110824072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).