[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid

C21H17F3N2O4S — CID 121452042

IUPAC[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCc2c1cn(S(=O)(=O)c1cccc(F)c1)c2-c1ccc(F)cc1F
InChIInChI=1S/C21H17F3N2O4S/c1-25(21(27)28)19-8-7-15-17(19)11-26(20(15)16-6-5-13(23)10-18(16)24)31(29,30)14-4-2-3-12(22)9-14/h2-6,9-11,19H,7-8H2,1H3,(H,27,28)
InChIKeyLIDVVFNXETVLNY-UHFFFAOYSA-N
MW450.44 g/mol
LogP4.41
Rot. Bonds4

About [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid

[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid (PubChem CID 121452042) has the molecular formula C21H17F3N2O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid
PubChem CID121452042
Molecular FormulaC21H17F3N2O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCc2c1cn(S(=O)(=O)c1cccc(F)c1)c2-c1ccc(F)cc1F
InChIInChI=1S/C21H17F3N2O4S/c1-25(21(27)28)19-8-7-15-17(19)11-26(20(15)16-6-5-13(23)10-18(16)24)31(29,30)14-4-2-3-12(22)9-14/h2-6,9-11,19H,7-8H2,1H3,(H,27,28)
InChIKeyLIDVVFNXETVLNY-UHFFFAOYSA-N
XLogP4.41
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 130454904
methyl 4-cyclopropyl-5-(2-fluoro-6-methoxyphenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carboxylate
CID 178134437
[1-(3-fluorophenyl)sulfonyl-4,5-dihydrobenzo[g]indol-3-yl]methanol
CID 177315196
1-[4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 178134547
2-(2,4-difluorophenyl)-1-(3-fluorophenyl)sulfonyl-N-methyl-5,6-dihydro-4H-cyclopenta[b]pyrrol-4-amine;hydrochloride
CID 177345438
4-cyclopropyl-5-(2-fluorophenyl)-1-(3-fluorophenyl)sulfonylpyrrole-3-carbaldehyde
CID 178134450
methyl 4-cyclopropyl-5-(2,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrole-3-carboxylate
CID 178134422
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-[5-(2,4-difluorophenyl)-1-(4-fluorophenyl)sulfonyl-4-methoxypyrrol-3-yl]-N-methylmethanamine
CID 174226240
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25359632
3-fluoro-N-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 30934964
6-(2,4-difluorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;propanoic acid
CID 145207539

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid?
The IUPAC name of [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid (CID 121452042) is [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid.
What is the SMILES notation for [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid?
The canonical SMILES for [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid is CN(C(=O)O)C1CCc2c1cn(S(=O)(=O)c1cccc(F)c1)c2-c1ccc(F)cc1F.
What is the InChIKey of [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid?
The InChIKey is LIDVVFNXETVLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O4S/c1-25(21(27)28)19-8-7-15-17(19)11-26(20(15)16-6-5-13(23)10-18(16)24)31(29,30)14-4-2-3-12(22)9-14/h2-6,9-11,19H,7-8H2,1H3,(H,27,28).
What are the key properties of [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid?
[3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid has a molecular weight of 450.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-2-(3-fluorophenyl)sulfonyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-6-yl]-methylcarbamic acid is sourced from PubChem (CID 121452042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).