4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine

C18H15NO3S — CID 46938389

IUPAC4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine
SMILESCS(=O)(=O)c1ccc(C2Oc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C18H15NO3S/c1-23(20,21)14-10-8-13(9-11-14)18-16-6-4-12-19(16)15-5-2-3-7-17(15)22-18/h2-12,18H,1H3
InChIKeySFTNUIFOMNGJMA-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.36
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine

4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine (PubChem CID 46938389) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine
PubChem CID46938389
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine
SMILESCS(=O)(=O)c1ccc(C2Oc3ccccc3-n3cccc32)cc1
InChIInChI=1S/C18H15NO3S/c1-23(20,21)14-10-8-13(9-11-14)18-16-6-4-12-19(16)15-5-2-3-7-17(15)22-18/h2-12,18H,1H3
InChIKeySFTNUIFOMNGJMA-UHFFFAOYSA-N
XLogP3.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Acetic acid 4-(4-methoxy-phenyl)-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazin-4-yl ester
CID 11792254
N-butyl-N-[3-[4-(2-cyclohexylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 11756579
N-butyl-N-[3-[4-(2-phenylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 13938114
N-butyl-N-[2-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]ethyl]butan-1-amine
CID 13938118
N,N-dibutyl-5-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]pentan-1-amine
CID 13938135
4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazine
CID 10541761
Imino(4-{[(8-methoxyquinolin-4-yl)oxy]methyl}phenyl)methyl-lambda6-sulfanone
CID 157040809
2-[4-(Methylsulfonyl)phenyl]-6-[(2-pyridinylmethyl)oxy]-4-(trifluoromethyl)pyridine
CID 10341395
2-{3-Fluoro-4-[(phenylmethyl)oxy]phenyl}-5-(methylsulfonyl)pyridine
CID 66673119
(5R)-3-(2-fluoro-2-methylpropyl)-6-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 66837559
4-[5-(3-Fluoro-4-methanesulfonyl-phenyl)-2,3-dihydro-furo[2,3-c]pyridin-2-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 67990232
Tert-butyl 4-[5-(2-fluoro-4-methylsulfonylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
CID 67990254

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The IUPAC name of 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine (CID 46938389) is 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine is CS(=O)(=O)c1ccc(C2Oc3ccccc3-n3cccc32)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine?
The InChIKey is SFTNUIFOMNGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-23(20,21)14-10-8-13(9-11-14)18-16-6-4-12-19(16)15-5-2-3-7-17(15)22-18/h2-12,18H,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine?
4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine has a molecular weight of 325.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine is sourced from PubChem (CID 46938389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).