1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone

C18H20N2O3S — CID 94808929

IUPAC1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[C@H](Nc3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-14(21)15-7-9-18(10-8-15)24(22,23)20-12-11-17(13-20)19-16-5-3-2-4-6-16/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1
InChIKeyWBEBJDQYLBEKFV-KRWDZBQOSA-N
MW344.44 g/mol
LogP2.76
Rot. Bonds5

About 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 94808929) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID94808929
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[C@H](Nc3ccccc3)C2)cc1
InChIInChI=1S/C18H20N2O3S/c1-14(21)15-7-9-18(10-8-15)24(22,23)20-12-11-17(13-20)19-16-5-3-2-4-6-16/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1
InChIKeyWBEBJDQYLBEKFV-KRWDZBQOSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 52872809
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
1-[4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 63222011
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-[(3R)-3-methylsulfanylpiperidin-1-yl]sulfonylphenyl]ethanone
CID 124856123
N-[1-(benzenesulfonyl)pyrrolidin-3-yl]benzenesulfonamide
CID 91241867
3-[[(3S)-1-(4-acetylphenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 8022587
5-[(3R)-1-(4-acetylphenyl)sulfonylpiperidin-3-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 94089175
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
(3R)-3-anilino-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 95239711
1-[4-[4-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 42946806

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 94808929) is 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC[C@H](Nc3ccccc3)C2)cc1.
What is the InChIKey of 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is WBEBJDQYLBEKFV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-14(21)15-7-9-18(10-8-15)24(22,23)20-12-11-17(13-20)19-16-5-3-2-4-6-16/h2-10,17,19H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 344.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-anilinopyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 94808929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).