[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide

C20H26N2O4S2 — CID 171908264

IUPAC[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC(CS(N)(=O)=O)C3)cc2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-15(2)17-3-5-18(6-4-17)19-7-9-20(10-8-19)28(25,26)22-12-11-16(13-22)14-27(21,23)24/h3-10,15-16H,11-14H2,1-2H3,(H2,21,23,24)
InChIKeyACSNFRLISNBNIB-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.78
Rot. Bonds6

About [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide

[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 171908264) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
PubChem CID171908264
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC(CS(N)(=O)=O)C3)cc2)cc1
InChIInChI=1S/C20H26N2O4S2/c1-15(2)17-3-5-18(6-4-17)19-7-9-20(10-8-19)28(25,26)22-12-11-16(13-22)14-27(21,23)24/h3-10,15-16H,11-14H2,1-2H3,(H2,21,23,24)
InChIKeyACSNFRLISNBNIB-UHFFFAOYSA-N
XLogP2.78
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-3-amine
CID 94340425
1-(4-propan-2-ylphenyl)sulfonylpiperidin-3-amine
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1-(4-propan-2-ylphenyl)sulfonylazetidin-3-amine
CID 65244701
1-(4-propan-2-ylphenyl)sulfonylazetidin-3-ol
CID 55177243
1-(4-propan-2-ylphenyl)sulfonyl-4-[(4-pyrrol-1-ylphenyl)methyl]piperidine
CID 46086956
2-methyl-1,4-bis[(4-propan-2-ylphenyl)sulfonyl]piperazine
CID 2899373
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylaniline
CID 64570002
1-(4-butan-2-ylphenyl)sulfonylpyrrolidin-3-ol
CID 62917135
1-[4-(1-aminoethyl)phenyl]sulfonyl-3-methylpiperidin-4-ol
CID 114679042
1-(1-cyclopropylethyl)-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 110708840
2-[1-[4-[1-(methylamino)ethyl]phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114798223
[1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971833

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide (CID 171908264) is [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide is CC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC(CS(N)(=O)=O)C3)cc2)cc1.
What is the InChIKey of [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ACSNFRLISNBNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-15(2)17-3-5-18(6-4-17)19-7-9-20(10-8-19)28(25,26)22-12-11-16(13-22)14-27(21,23)24/h3-10,15-16H,11-14H2,1-2H3,(H2,21,23,24).
What are the key properties of [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide?
[1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 422.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-propan-2-ylphenyl)phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 171908264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).