N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

C20H31N3O3S — CID 127309593

IUPACN-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)16-6-8-18(9-7-16)27(25,26)14-10-21-19(24)23-13-12-22-11-4-5-17(22)15-23/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,24)
InChIKeyINYJZRLXQCQYSZ-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.25
Rot. Bonds4

About N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 127309593) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID127309593
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-20(2,3)16-6-8-18(9-7-16)27(25,26)14-10-21-19(24)23-13-12-22-11-4-5-17(22)15-23/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,24)
InChIKeyINYJZRLXQCQYSZ-UHFFFAOYSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)sulfonylethyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 75405079
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CID 86864238
N-[2-(4-chlorophenyl)sulfonylethyl]azetidine-1-carboxamide
CID 132968648
N-[2-(4-tert-butylphenyl)sulfonylethyl]cyclopropanamine
CID 64646432
(3S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]pyrrolidine-3-carboxamide
CID 124735778
N-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 115585902
(3R)-N-[3-[methyl(methylsulfonyl)amino]propyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 95129932
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonylamino)-2-methylpropanoic acid
CID 79934824
(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide
CID 95305165
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(propylamino)phenyl]methanone
CID 79933698
2-(4-tert-butylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930919
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide (CID 127309593) is N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)N2CCN3CCCC3C2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is INYJZRLXQCQYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-20(2,3)16-6-8-18(9-7-16)27(25,26)14-10-21-19(24)23-13-12-22-11-4-5-17(22)15-23/h6-9,17H,4-5,10-15H2,1-3H3,(H,21,24).
What are the key properties of N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide?
N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfonylethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 127309593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).