1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol

C23H28F2N2O5S — CID 139306674

IUPAC1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol
SMILESCC1CC=CC=C1C(CO)C(O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C23H28F2N2O5S/c1-15-4-2-3-5-20(15)21(14-28)22(29)26-10-16-12-27(13-17(16)11-26)33(30,31)19-8-6-18(7-9-19)32-23(24)25/h2-3,5-9,15,21-23,28-29H,4,10-14H2,1H3
InChIKeySAELGZXHEJKEAE-UHFFFAOYSA-N
MW482.55 g/mol
LogP2.35
Rot. Bonds8

About 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol

1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol (PubChem CID 139306674) has the molecular formula C23H28F2N2O5S and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol
PubChem CID139306674
Molecular FormulaC23H28F2N2O5S
Molecular Weight482.55 g/mol
Exact Mass482.17
IUPAC Name1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol
SMILESCC1CC=CC=C1C(CO)C(O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C23H28F2N2O5S/c1-15-4-2-3-5-20(15)21(14-28)22(29)26-10-16-12-27(13-17(16)11-26)33(30,31)19-8-6-18(7-9-19)32-23(24)25/h2-3,5-9,15,21-23,28-29H,4,10-14H2,1H3
InChIKeySAELGZXHEJKEAE-UHFFFAOYSA-N
XLogP2.35
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methoxyphenyl)sulfonyl]-3-pyrrolidinyl}methanol
CID 72934969
((2S)-4-{(Cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine
CID 481277
((2S)-4-{[(tert-Butyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine
CID 481282
{(2S)-4-[(Cyclopentylmethyl)(phenylsulfonyl)amino]-2-hydroxybutyl}[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine
CID 481317
(Cyclopentylmethyl){3-hydroxy-4-[(2-methylpropyl)(phenylsulfonyl)amino]butyl}[(4-methoxyphenyl)sulfonyl]amine
CID 481379
Benzenesulfonamide, N-(cyclopentylmethyl)-N-((3R)-3-hydroxy-4-(((4-methoxyphenyl)sulfonyl)(2-methylpropyl)amino)butyl)-4-methoxy-
CID 481395
[1-[4-(Trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanol
CID 66681804
1-[5-[4-(Difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 135338420
1-[5-[4-(Difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-hydroxypropan-1-one
CID 138607561
5-[4-(Difluoromethoxy)phenyl]sulfonyl-2-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 138637318
5-[4-(difluoromethoxy)phenyl]sulfonyl-2-[[(3S)-oxolan-3-yl]methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 138637686
5-[4-(Difluoromethoxy)phenyl]sulfonyl-2-(oxolan-3-yl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
CID 138637687

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol (CID 139306674) is 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol.
What is the SMILES notation for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol is CC1CC=CC=C1C(CO)C(O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc(OC(F)F)cc1)C2.
What is the InChIKey of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol?
The InChIKey is SAELGZXHEJKEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O5S/c1-15-4-2-3-5-20(15)21(14-28)22(29)26-10-16-12-27(13-17(16)11-26)33(30,31)19-8-6-18(7-9-19)32-23(24)25/h2-3,5-9,15,21-23,28-29H,4,10-14H2,1H3.
What are the key properties of 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol?
1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol has a molecular weight of 482.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(difluoromethoxy)phenyl]sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(6-methylcyclohexa-1,3-dien-1-yl)propane-1,3-diol is sourced from PubChem (CID 139306674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).