(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

C20H25N3O3S2 — CID 9181425

IUPAC(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H25N3O3S2/c24-20(22-11-9-21(10-12-22)15-17-6-13-27-16-17)18-4-3-5-19(14-18)28(25,26)23-7-1-2-8-23/h3-6,13-14,16H,1-2,7-12,15H2
InChIKeyKUBMVGNYEYUOQG-UHFFFAOYSA-N
MW419.57 g/mol
LogP2.49
Rot. Bonds5

About (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone

(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9181425) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID9181425
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccsc2)CC1
InChIInChI=1S/C20H25N3O3S2/c24-20(22-11-9-21(10-12-22)15-17-6-13-27-16-17)18-4-3-5-19(14-18)28(25,26)23-7-1-2-8-23/h3-6,13-14,16H,1-2,7-12,15H2
InChIKeyKUBMVGNYEYUOQG-UHFFFAOYSA-N
XLogP2.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951872
[3-(dimethylamino)phenyl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 35438430
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 34744032
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 38991805
3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 26545213
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
3-(pyrrolidine-1-carbonyl)-N-(1-thiophen-3-ylpropan-2-yl)benzenesulfonamide
CID 47956493
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449

Frequently Asked Questions

What is the IUPAC name of (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone (CID 9181425) is (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(Cc2ccsc2)CC1.
What is the InChIKey of (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is KUBMVGNYEYUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c24-20(22-11-9-21(10-12-22)15-17-6-13-27-16-17)18-4-3-5-19(14-18)28(25,26)23-7-1-2-8-23/h3-6,13-14,16H,1-2,7-12,15H2.
What are the key properties of (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone?
(3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 419.57 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrrolidin-1-ylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9181425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).