4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C19H26N2O4S — CID 131695827

IUPAC4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCC1CN(S(=O)(=O)c2ccc(C)cc2OC)Cc2cccn2C1
InChIInChI=1S/C19H26N2O4S/c1-15-6-7-19(18(11-15)25-3)26(22,23)21-13-16(8-10-24-2)12-20-9-4-5-17(20)14-21/h4-7,9,11,16H,8,10,12-14H2,1-3H3
InChIKeyROPRIEYBOFVJGB-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.66
Rot. Bonds6

About 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 131695827) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID131695827
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOCCC1CN(S(=O)(=O)c2ccc(C)cc2OC)Cc2cccn2C1
InChIInChI=1S/C19H26N2O4S/c1-15-6-7-19(18(11-15)25-3)26(22,23)21-13-16(8-10-24-2)12-20-9-4-5-17(20)14-21/h4-7,9,11,16H,8,10,12-14H2,1-3H3
InChIKeyROPRIEYBOFVJGB-UHFFFAOYSA-N
XLogP2.66
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methoxyethyl)-8-(2-methoxy-4-methylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decane
CID 133140359
1-[7-(2-methoxy-4-methylphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine
CID 131639017
(5S)-5-(ethoxymethyl)-7-(2-methoxy-4-methylphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 124893501
5-(ethoxymethyl)-7-(2-methoxy-4-methylphenyl)sulfonyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 131643049
(3R,4S)-1-(2-methoxy-4-methylphenyl)sulfonyl-3,4-dimethylpiperidin-4-ol
CID 72905567
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
(3S,4S)-4-[(dimethylamino)methyl]-1-(2-methoxy-4-methylphenyl)sulfonylpiperidin-3-ol
CID 131898784
1-benzofuran-2-yl-[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 131695648
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
1-(2-methoxy-4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 39730617
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
[4-(2-methoxyethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-quinolin-3-ylmethanone
CID 131695848

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 131695827) is 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COCCC1CN(S(=O)(=O)c2ccc(C)cc2OC)Cc2cccn2C1.
What is the InChIKey of 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ROPRIEYBOFVJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-15-6-7-19(18(11-15)25-3)26(22,23)21-13-16(8-10-24-2)12-20-9-4-5-17(20)14-21/h4-7,9,11,16H,8,10,12-14H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 378.49 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-2-(2-methoxy-4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 131695827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).