[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C20H30N2O3S — CID 124612732

IUPAC[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)C1
InChIInChI=1S/C20H30N2O3S/c1-15-6-7-16(2)18(12-15)26(24,25)20(9-4-5-10-20)19(23)22-11-8-17(14-22)13-21-3/h6-7,12,17,21H,4-5,8-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCEGPIEFKICZAMH-KRWDZBQOSA-N
MW378.54 g/mol
LogP2.46
Rot. Bonds5

About [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124612732) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124612732
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)C1
InChIInChI=1S/C20H30N2O3S/c1-15-6-7-16(2)18(12-15)26(24,25)20(9-4-5-10-20)19(23)22-11-8-17(14-22)13-21-3/h6-7,12,17,21H,4-5,8-11,13-14H2,1-3H3/t17-/m0/s1
InChIKeyCEGPIEFKICZAMH-KRWDZBQOSA-N
XLogP2.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560891
2-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55780972
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-(3-methylpiperidin-1-yl)methanone
CID 51340161
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-piperidin-1-ylmethanone
CID 56807459
[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55527235
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
CID 119517880
N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39511914
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
CID 55465847
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
[3-(methylaminomethyl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 119541574
[3-(methylaminomethyl)piperidin-1-yl]-[1-(4-methylphenyl)sulfanylcyclopentyl]methanone
CID 119395809

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124612732) is [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)C1.
What is the InChIKey of [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is CEGPIEFKICZAMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-15-6-7-16(2)18(12-15)26(24,25)20(9-4-5-10-20)19(23)22-11-8-17(14-22)13-21-3/h6-7,12,17,21H,4-5,8-11,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 378.54 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)sulfonylcyclopentyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124612732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).