(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

C21H20N2O3S2 — CID 7614835

IUPAC(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H20N2O3S2/c24-21(18-6-2-12-23(18)28(25,26)19-7-3-13-27-19)22-17-11-10-15-9-8-14-4-1-5-16(17)20(14)15/h1,3-5,7,10-11,13,18H,2,6,8-9,12H2,(H,22,24)/t18-/m0/s1
InChIKeyHJLVRQXTKCCBAB-SFHVURJKSA-N
MW412.54 g/mol
LogP3.79
Rot. Bonds4

About (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide

(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (PubChem CID 7614835) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
PubChem CID7614835
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)[C@@H]1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C21H20N2O3S2/c24-21(18-6-2-12-23(18)28(25,26)19-7-3-13-27-19)22-17-11-10-15-9-8-14-4-1-5-16(17)20(14)15/h1,3-5,7,10-11,13,18H,2,6,8-9,12H2,(H,22,24)/t18-/m0/s1
InChIKeyHJLVRQXTKCCBAB-SFHVURJKSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(1,2-dihydroacenaphthylen-5-yl)pyrrolidine-2-carboxamide
CID 25303484
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(1,2-dihydroacenaphthylen-5-yl)pyrrolidine-2-carboxamide
CID 25303482
1-(4-chlorophenyl)sulfonyl-N-(1,2-dihydroacenaphthylen-5-yl)pyrrolidine-2-carboxamide
CID 16828076
N-(1,2-dihydroacenaphthylen-5-yl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844975
N-(2-methoxyphenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110341707
methyl 3-[2-oxo-6-[(1-thiophen-2-ylsulfonylpiperidine-2-carbonyl)amino]benzo[cd]indol-1-yl]propanoate
CID 166751342
N-(2,4-difluorophenyl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826422
(2S)-N-(4-fluorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614841
(2R)-N-(4-chlorophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614814
(2R)-N-pyridin-2-yl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 94799494
N-cyclohexyl-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 110285845
(2R)-N-[3-(methylcarbamoyl)thiophen-2-yl]-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7614856

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide (CID 7614835) is (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is O=C(Nc1ccc2c3c(cccc13)CC2)[C@@H]1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HJLVRQXTKCCBAB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-21(18-6-2-12-23(18)28(25,26)19-7-3-13-27-19)22-17-11-10-15-9-8-14-4-1-5-16(17)20(14)15/h1,3-5,7,10-11,13,18H,2,6,8-9,12H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,2-dihydroacenaphthylen-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 7614835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).