(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C14H17N3O3S — CID 124782205

IUPAC(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCS(=O)(=O)N1Cc2cccn2C[C@H](Oc2cccnc2)C1
InChIInChI=1S/C14H17N3O3S/c1-21(18,19)17-9-12-4-3-7-16(12)10-14(11-17)20-13-5-2-6-15-8-13/h2-8,14H,9-11H2,1H3/t14-/m0/s1
InChIKeyFMMMOSQCZTZYGA-AWEZNQCLSA-N
MW307.38 g/mol
LogP1.11
Rot. Bonds3

About (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124782205) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124782205
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCS(=O)(=O)N1Cc2cccn2C[C@H](Oc2cccnc2)C1
InChIInChI=1S/C14H17N3O3S/c1-21(18,19)17-9-12-4-3-7-16(12)10-14(11-17)20-13-5-2-6-15-8-13/h2-8,14H,9-11H2,1H3/t14-/m0/s1
InChIKeyFMMMOSQCZTZYGA-AWEZNQCLSA-N
XLogP1.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-cyclobutyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909413
(4S)-2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 124909546
2-methylsulfonyl-4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850894
2-(oxan-4-yl)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155844667
[(4S)-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(1,3-thiazol-4-yl)methanone
CID 124794452
4-methyl-5-[(4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methyl]-1,3-thiazole
CID 131657145
2-cyclopropylsulfonyl-4-[(3-fluoro-2-pyridinyl)oxy]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 131669400
2-methylsulfonyl-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131662162
3-[(3S)-1-(2-methylsulfonylethylsulfonyl)pyrrolidin-3-yl]oxypyridine
CID 129325414
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 75495315
3-[(3S)-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]oxypyridine
CID 129381835
4-(3-pyridin-3-yloxypyrrolidin-1-yl)sulfonylmorpholine
CID 75495327

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 124782205) is (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CS(=O)(=O)N1Cc2cccn2C[C@H](Oc2cccnc2)C1.
What is the InChIKey of (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is FMMMOSQCZTZYGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(18,19)17-9-12-4-3-7-16(12)10-14(11-17)20-13-5-2-6-15-8-13/h2-8,14H,9-11H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 307.38 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methylsulfonyl-4-pyridin-3-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124782205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).