2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

C37H28Cl3F6N3O5S2 — CID 159938741

IUPAC2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl.Cl.O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C19H16ClF3N2O2S.C18H11ClF3NO3S.ClH/c1-24-12-14-11-17(13-5-3-2-4-6-13)25(18(14)20)28(26,27)16-9-7-15(8-10-16)19(21,22)23;19-17-13(11-24)10-16(12-4-2-1-3-5-12)23(17)27(25,26)15-8-6-14(7-9-15)18(20,21)22;/h2-11,24H,12H2,1H3;1-11H;1H
InChIKeyOAPDKYCUWMGJMO-UHFFFAOYSA-N
MW879.13 g/mol
LogP10.08
Rot. Bonds9

About 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride

2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 159938741) has the molecular formula C37H28Cl3F6N3O5S2 and a molecular weight of 879.13 g/mol. Its IUPAC name is 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID159938741
Molecular FormulaC37H28Cl3F6N3O5S2
Molecular Weight879.13 g/mol
Exact Mass877.04
IUPAC Name2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl.Cl.O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C19H16ClF3N2O2S.C18H11ClF3NO3S.ClH/c1-24-12-14-11-17(13-5-3-2-4-6-13)25(18(14)20)28(26,27)16-9-7-15(8-10-16)19(21,22)23;19-17-13(11-24)10-16(12-4-2-1-3-5-12)23(17)27(25,26)15-8-6-14(7-9-15)18(20,21)22;/h2-11,24H,12H2,1H3;1-11H;1H
InChIKeyOAPDKYCUWMGJMO-UHFFFAOYSA-N
XLogP10.08
TPSA107.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.13
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride (CID 159938741) is 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl.Cl.O=Cc1cc(-c2ccccc2)n(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is OAPDKYCUWMGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S.C18H11ClF3NO3S.ClH/c1-24-12-14-11-17(13-5-3-2-4-6-13)25(18(14)20)28(26,27)16-9-7-15(8-10-16)19(21,22)23;19-17-13(11-24)10-16(12-4-2-1-3-5-12)23(17)27(25,26)15-8-6-14(7-9-15)18(20,21)22;/h2-11,24H,12H2,1H3;1-11H;1H.
What are the key properties of 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride?
2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 879.13 g/mol, XLogP of 10.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrole-3-carbaldehyde;1-[2-chloro-5-phenyl-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 159938741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).