1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

C21H32N2O3S2 — CID 60604851

IUPAC1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCC1CC1CCCCC1
InChIInChI=1S/C21H32N2O3S2/c24-20(23-14-6-9-18(23)15-17-7-2-1-3-8-17)16-19-10-11-21(27-19)28(25,26)22-12-4-5-13-22/h10-11,17-18H,1-9,12-16H2
InChIKeyBBCFMJFAXVINSY-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.04
Rot. Bonds6

About 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 60604851) has the molecular formula C21H32N2O3S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
PubChem CID60604851
Molecular FormulaC21H32N2O3S2
Molecular Weight424.63 g/mol
Exact Mass424.19
IUPAC Name1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCC1CC1CCCCC1
InChIInChI=1S/C21H32N2O3S2/c24-20(23-14-6-9-18(23)15-17-7-2-1-3-8-17)16-19-10-11-21(27-19)28(25,26)22-12-4-5-13-22/h10-11,17-18H,1-9,12-16H2
InChIKeyBBCFMJFAXVINSY-UHFFFAOYSA-N
XLogP4.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119545474
1-(2,3-dimethylpiperazin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120571795
N-cyclohexyl-N-cyclopropyl-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 47024589
1-(2-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119471555
1-(2,3-dimethylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 120570768

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (CID 60604851) is 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCCC1CC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is BBCFMJFAXVINSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S2/c24-20(23-14-6-9-18(23)15-17-7-2-1-3-8-17)16-19-10-11-21(27-19)28(25,26)22-12-4-5-13-22/h10-11,17-18H,1-9,12-16H2.
What are the key properties of 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 424.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 60604851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).