N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide

C27H25F3N2O3S — CID 22042622

IUPACN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3S/c1-31(36(33,34)24-12-7-4-8-13-24)23-17-15-22(16-18-23)26(35-2,27(28,29)30)25-14-9-19-32(25)20-21-10-5-3-6-11-21/h3-19H,20H2,1-2H3
InChIKeyXZRPCTFVPDYGTL-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.81
Rot. Bonds8

About N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide

N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 22042622) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
PubChem CID22042622
Molecular FormulaC27H25F3N2O3S
Molecular Weight514.57 g/mol
Exact Mass514.15
IUPAC NameN-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide
SMILESCOC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C27H25F3N2O3S/c1-31(36(33,34)24-12-7-4-8-13-24)23-17-15-22(16-18-23)26(35-2,27(28,29)30)25-14-9-19-32(25)20-21-10-5-3-6-11-21/h3-19H,20H2,1-2H3
InChIKeyXZRPCTFVPDYGTL-UHFFFAOYSA-N
XLogP5.81
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide (CID 22042622) is N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide is COC(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)(c1cccn1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is XZRPCTFVPDYGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-31(36(33,34)24-12-7-4-8-13-24)23-17-15-22(16-18-23)26(35-2,27(28,29)30)25-14-9-19-32(25)20-21-10-5-3-6-11-21/h3-19H,20H2,1-2H3.
What are the key properties of N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 514.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1-benzylpyrrol-2-yl)-2,2,2-trifluoro-1-methoxyethyl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 22042622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).