[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C23H35N3O3S — CID 60559117

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)C1
InChIInChI=1S/C23H35N3O3S/c1-18-14-19(2)17-26(16-18)30(28,29)22-7-5-6-20(15-22)23(27)25-12-8-21(9-13-25)24-10-3-4-11-24/h5-7,15,18-19,21H,3-4,8-14,16-17H2,1-2H3
InChIKeyVMGYIPQRXJXGNZ-UHFFFAOYSA-N
MW433.62 g/mol
LogP3.05
Rot. Bonds4

About [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 60559117) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID60559117
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)C1
InChIInChI=1S/C23H35N3O3S/c1-18-14-19(2)17-26(16-18)30(28,29)22-7-5-6-20(15-22)23(27)25-12-8-21(9-13-25)24-10-3-4-11-24/h5-7,15,18-19,21H,3-4,8-14,16-17H2,1-2H3
InChIKeyVMGYIPQRXJXGNZ-UHFFFAOYSA-N
XLogP3.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112799545
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-thiomorpholin-4-ylmethanone
CID 55749048
azetidin-1-yl-[3-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]sulfonylphenyl]methanone
CID 99940561
[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 52510809
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
1-[4-[3-(3-methylpiperidine-1-carbonyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 18280417
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46441181
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
N-cyclopropyl-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 51158808
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 60559117) is [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CC1CC(C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC(N4CCCC4)CC3)c2)C1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is VMGYIPQRXJXGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-18-14-19(2)17-26(16-18)30(28,29)22-7-5-6-20(15-22)23(27)25-12-8-21(9-13-25)24-10-3-4-11-24/h5-7,15,18-19,21H,3-4,8-14,16-17H2,1-2H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 433.62 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 60559117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).