[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

C23H30N2O4S2 — CID 55722299

IUPAC[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2c2ccsc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H30N2O4S2/c1-16-11-17(2)14-24(13-16)31(27,28)22-12-18(6-7-21(22)29-3)23(26)25-9-4-5-20(25)19-8-10-30-15-19/h6-8,10,12,15-17,20H,4-5,9,11,13-14H2,1-3H3
InChIKeyYWKWMPXOZCXNOP-UHFFFAOYSA-N
MW462.64 g/mol
LogP4.40
Rot. Bonds5

About [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone

[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (PubChem CID 55722299) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
PubChem CID55722299
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCCC2c2ccsc2)cc1S(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C23H30N2O4S2/c1-16-11-17(2)14-24(13-16)31(27,28)22-12-18(6-7-21(22)29-3)23(26)25-9-4-5-20(25)19-8-10-30-15-19/h6-8,10,12,15-17,20H,4-5,9,11,13-14H2,1-3H3
InChIKeyYWKWMPXOZCXNOP-UHFFFAOYSA-N
XLogP4.40
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
CID 55806516
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 42202447
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(4-methylidenepiperidin-1-yl)methanone
CID 56547072
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 17474274
(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26003172
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
(3-chloro-4,5-dimethoxyphenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 55714352
N-cyclohexyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55334509
(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 94866932
2-[2-ethoxy-4-(2-thiophen-3-ylpyrrolidine-1-carbonyl)phenoxy]acetic acid
CID 119180840
2-methoxy-N,N-dimethyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55551505

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone (CID 55722299) is [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is COc1ccc(C(=O)N2CCCC2c2ccsc2)cc1S(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is YWKWMPXOZCXNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c1-16-11-17(2)14-24(13-16)31(27,28)22-12-18(6-7-21(22)29-3)23(26)25-9-4-5-20(25)19-8-10-30-15-19/h6-8,10,12,15-17,20H,4-5,9,11,13-14H2,1-3H3.
What are the key properties of [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone?
[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 462.64 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 55722299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).