(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone

C24H31N3O3S — CID 56580875

IUPAC(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCC(Nc3ccccc3)C2)c(C)c1
InChIInChI=1S/C24H31N3O3S/c1-17-14-18(2)23(19(3)15-17)31(29,30)27-12-7-10-22(27)24(28)26-13-11-21(16-26)25-20-8-5-4-6-9-20/h4-6,8-9,14-15,21-22,25H,7,10-13,16H2,1-3H3
InChIKeyMYEHZAAKAHRKSR-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.48
Rot. Bonds5

About (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone

(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 56580875) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID56580875
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCC(Nc3ccccc3)C2)c(C)c1
InChIInChI=1S/C24H31N3O3S/c1-17-14-18(2)23(19(3)15-17)31(29,30)27-12-7-10-22(27)24(28)26-13-11-21(16-26)25-20-8-5-4-6-9-20/h4-6,8-9,14-15,21-22,25H,7,10-13,16H2,1-3H3
InChIKeyMYEHZAAKAHRKSR-UHFFFAOYSA-N
XLogP3.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119489304
N-cyclopropyl-2-oxo-2-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]piperazin-1-yl]acetamide
CID 55800250
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
CID 119171222
1,4-diazepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone;hydrochloride
CID 119415431
(3-anilinopyrrolidin-1-yl)-cyclopropylmethanone
CID 134813424
N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 119496180
[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 55971446
[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 112810098
N-(3-aminobutyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119496179
1-phenyl-3-[2-[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 7280470

Frequently Asked Questions

What is the IUPAC name of (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 56580875) is (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N2CCC(Nc3ccccc3)C2)c(C)c1.
What is the InChIKey of (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is MYEHZAAKAHRKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17-14-18(2)23(19(3)15-17)31(29,30)27-12-7-10-22(27)24(28)26-13-11-21(16-26)25-20-8-5-4-6-9-20/h4-6,8-9,14-15,21-22,25H,7,10-13,16H2,1-3H3.
What are the key properties of (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 441.60 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-anilinopyrrolidin-1-yl)-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 56580875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).