[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone

C23H21NO4S — CID 90584913

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H21NO4S/c25-23(21-13-7-8-14-22(21)28-18-9-3-1-4-10-18)24-16-15-20(17-24)29(26,27)19-11-5-2-6-12-19/h1-14,20H,15-17H2
InChIKeyNSXQCBCHNFIRRZ-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.17
Rot. Bonds5

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone (PubChem CID 90584913) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
PubChem CID90584913
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
SMILESO=C(c1ccccc1Oc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H21NO4S/c25-23(21-13-7-8-14-22(21)28-18-9-3-1-4-10-18)24-16-15-20(17-24)29(26,27)19-11-5-2-6-12-19/h1-14,20H,15-17H2
InChIKeyNSXQCBCHNFIRRZ-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-(2-phenoxyphenyl)methanone
CID 110878410
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2,4-difluorophenyl)methanone
CID 90584821
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623
[(3S)-3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 97354905
1-(2-phenoxybenzoyl)piperidine-3-carboxylic acid
CID 45429227
[4-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]phenyl] acetate
CID 90586799
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 90584897
[4-(benzenesulfonyl)piperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 90589371
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 90586593
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90586770

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone (CID 90584913) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone is O=C(c1ccccc1Oc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is NSXQCBCHNFIRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c25-23(21-13-7-8-14-22(21)28-18-9-3-1-4-10-18)24-16-15-20(17-24)29(26,27)19-11-5-2-6-12-19/h1-14,20H,15-17H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 407.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 90584913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).