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

C23H25N3O5S — CID 43994245

IUPACN-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-16(27)24-17-6-9-19(10-7-17)32(28,29)26-14-13-25-12-4-5-21(25)23(26)20-11-8-18(30-2)15-22(20)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27)
InChIKeyDVQNUJQVHCQTCT-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.26
Rot. Bonds6

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

N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide (PubChem CID 43994245) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
PubChem CID43994245
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC NameN-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
SMILESCOc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H25N3O5S/c1-16(27)24-17-6-9-19(10-7-17)32(28,29)26-14-13-25-12-4-5-21(25)23(26)20-11-8-18(30-2)15-22(20)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27)
InChIKeyDVQNUJQVHCQTCT-UHFFFAOYSA-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

1-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994241
N-[4-[[(1S)-1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 42554026
2-(benzenesulfonyl)-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994210
N-[4-[[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide
CID 7386954
1-(2,4-dimethoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994247
1-(2,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 43994575
1-(2,5-dimethoxyphenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 43994216
1-[4-[[(1S)-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]ethanone
CID 42554120
4-[[1-(3,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]benzoic acid
CID 43994198
(1R)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387055
(1S)-2-(4-bromophenyl)sulfonyl-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 42553978
(1S)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 7387056

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide (CID 43994245) is N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide is COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1.
What is the InChIKey of N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
The InChIKey is DVQNUJQVHCQTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16(27)24-17-6-9-19(10-7-17)32(28,29)26-14-13-25-12-4-5-21(25)23(26)20-11-8-18(30-2)15-22(20)31-3/h4-12,15,23H,13-14H2,1-3H3,(H,24,27).
What are the key properties of N-[4-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide?
N-[4-[[1-(2,4-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-[[1-(2,4-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 43994245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).