(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C14H20N4O3S — CID 124811465

IUPAC(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2cccn2C1
InChIInChI=1S/C14H20N4O3S/c1-3-21-13-8-17-6-4-5-12(17)7-18(9-13)22(19,20)14-10-16(2)11-15-14/h4-6,10-11,13H,3,7-9H2,1-2H3/t13-/m0/s1
InChIKeyRETKCAITOIKCKU-ZDUSSCGKSA-N
MW324.41 g/mol
LogP0.83
Rot. Bonds4

About (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124811465) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124811465
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2cccn2C1
InChIInChI=1S/C14H20N4O3S/c1-3-21-13-8-17-6-4-5-12(17)7-18(9-13)22(19,20)14-10-16(2)11-15-14/h4-6,10-11,13H,3,7-9H2,1-2H3/t13-/m0/s1
InChIKeyRETKCAITOIKCKU-ZDUSSCGKSA-N
XLogP0.83
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(cyclopentylmethoxy)-5-(1-methylimidazol-4-yl)sulfonyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 131662727
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796
[(4R)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1-methylindazol-3-yl)methanone
CID 124811839
2-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]oxy-3-(trifluoromethyl)pyridine
CID 122251194
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
3-[(3S)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]oxypyridazine
CID 100640808
2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 20958646
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 124811465) is (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2cccn2C1.
What is the InChIKey of (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is RETKCAITOIKCKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-3-21-13-8-17-6-4-5-12(17)7-18(9-13)22(19,20)14-10-16(2)11-15-14/h4-6,10-11,13H,3,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 324.41 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124811465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).