2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole

C20H20N2O3S — CID 168738375

IUPAC2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)N2CC=C(C3=NCCO3)C2c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-7-9-17(10-8-15)26(23,24)22-13-11-18(20-21-12-14-25-20)19(22)16-5-3-2-4-6-16/h2-11,19H,12-14H2,1H3
InChIKeyXYDUDCNHTZEILU-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.10
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole

2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 168738375) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole
PubChem CID168738375
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)N2CC=C(C3=NCCO3)C2c2ccccc2)cc1
InChIInChI=1S/C20H20N2O3S/c1-15-7-9-17(10-8-15)26(23,24)22-13-11-18(20-21-12-14-25-20)19(22)16-5-3-2-4-6-16/h2-11,19H,12-14H2,1H3
InChIKeyXYDUDCNHTZEILU-UHFFFAOYSA-N
XLogP3.10
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
1-(4-methylphenyl)sulfonyl-3,4-diphenyl-3,6-dihydro-2H-pyridine
CID 102402863
(3R)-4-(4-methylphenyl)sulfonyl-3-phenylmorpholine
CID 102484859
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
2-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655750
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
1,4-bis-(4-methylphenyl)sulfonyl-2-phenyl-3-propan-2-ylidenepiperazine
CID 134851505
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole (CID 168738375) is 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)N2CC=C(C3=NCCO3)C2c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is XYDUDCNHTZEILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-15-7-9-17(10-8-15)26(23,24)22-13-11-18(20-21-12-14-25-20)19(22)16-5-3-2-4-6-16/h2-11,19H,12-14H2,1H3.
What are the key properties of 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole?
2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 368.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrol-3-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 168738375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).