N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

C19H26N4O5S — CID 146530118

IUPACN-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOCCNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2
InChIInChI=1S/C19H26N4O5S/c1-21-6-8-28-18-4-3-16(9-17(18)21)29(25,26)23-12-14-10-22(11-15(14)13-23)19(24)20-5-7-27-2/h3-4,9H,5-8,10-13H2,1-2H3,(H,20,24)
InChIKeyJDPASOQXHMLPGR-UHFFFAOYSA-N
MW422.51 g/mol
LogP0.49
Rot. Bonds5

About N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide

N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (PubChem CID 146530118) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
PubChem CID146530118
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC NameN-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
SMILESCOCCNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2
InChIInChI=1S/C19H26N4O5S/c1-21-6-8-28-18-4-3-16(9-17(18)21)29(25,26)23-12-14-10-22(11-15(14)13-23)19(24)20-5-7-27-2/h3-4,9H,5-8,10-13H2,1-2H3,(H,20,24)
InChIKeyJDPASOQXHMLPGR-UHFFFAOYSA-N
XLogP0.49
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butan-1-one
CID 146530092
1-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 146530488
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 53016747
[1-(3-fluorophenyl)cyclopropyl]-[5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 146530151
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
N-(cyclopropylmethyl)-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 58702059
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
[3-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-oxo-2-phenylpropyl]carbamic acid
CID 146446382
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
(2S)-1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxy-2-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)ethanone
CID 146448173

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide (CID 146530118) is N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is COCCNC(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)N(C)CCO3)C2.
What is the InChIKey of N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
The InChIKey is JDPASOQXHMLPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-21-6-8-28-18-4-3-16(9-17(18)21)29(25,26)23-12-14-10-22(11-15(14)13-23)19(24)20-5-7-27-2/h3-4,9H,5-8,10-13H2,1-2H3,(H,20,24).
What are the key properties of N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide?
N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-5-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide is sourced from PubChem (CID 146530118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).