N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide

C23H25N3O5S — CID 42554026

IUPACN-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-16(27)24-18-7-9-19(10-8-18)32(28,29)26-14-13-25-12-4-5-20(25)23(26)17-6-11-21(30-2)22(15-17)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeyZNTZWRCJUVZPFN-QHCPKHFHSA-N
MW455.54 g/mol
LogP3.26
Rot. Bonds6

About N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide

N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 42554026) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
PubChem CID42554026
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C23H25N3O5S/c1-16(27)24-18-7-9-19(10-8-18)32(28,29)26-14-13-25-12-4-5-20(25)23(26)17-6-11-21(30-2)22(15-17)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27)/t23-/m0/s1
InChIKeyZNTZWRCJUVZPFN-QHCPKHFHSA-N
XLogP3.26
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
(1S)-2-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42554003
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 43994245
2-(3,4-dimethoxyphenyl)sulfonyl-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830363
1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 42554120
1-(3,4-dimethoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16830408
N,1-bis(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580564
(1R)-N-(3,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546563
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]morpholine
CID 43994206
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553978

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide (CID 42554026) is N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide is COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is ZNTZWRCJUVZPFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16(27)24-18-7-9-19(10-8-18)32(28,29)26-14-13-25-12-4-5-20(25)23(26)17-6-11-21(30-2)22(15-17)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27)/t23-/m0/s1.
What are the key properties of N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 42554026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).