N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

C21H21F3N2O3S — CID 2809787

IUPACN-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N2O3S/c1-25-12-4-6-18(25)15-26(14-16-8-10-19(29-2)11-9-16)30(27,28)20-7-3-5-17(13-20)21(22,23)24/h3-13H,14-15H2,1-2H3
InChIKeySOEIRVUZPSYJDV-UHFFFAOYSA-N
MW438.47 g/mol
LogP4.44
Rot. Bonds7

About N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 2809787) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID2809787
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N2O3S/c1-25-12-4-6-18(25)15-26(14-16-8-10-19(29-2)11-9-16)30(27,28)20-7-3-5-17(13-20)21(22,23)24/h3-13H,14-15H2,1-2H3
InChIKeySOEIRVUZPSYJDV-UHFFFAOYSA-N
XLogP4.44
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Apricoxib
CID 9820073
N-(4-methoxybenzyl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 2809786
4-[2-(3-Fluoro-4-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10476930
4-[2-(3,5-Difluoro-4-methoxy-phenyl)-4-trifluoromethyl-imidazol-1-yl]-benzenesulfonamide
CID 10836527
1-(1-((4-Methoxyphenyl)sulfonyl)-5-phenyl-1H-pyrrol-3-yl)-N-methylmethanamine
CID 46866596
1-{1-[(3-Methoxyphenyl)sulfonyl]-5-phenyl-1H-pyrrol-3-yl}-N-methylmethanamine hydrochloride
CID 57522143
1-{1-[(4-Methoxyphenyl)sulfonyl]-5-phenyl-1H-pyrrol-3-yl}-N-methylmethanamine hydrochloride
CID 66924724
1-[5-(2-fluoro-3-pyridinyl)-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 67083994
US10370333, Example I-2
CID 89775325
3-[(4-Methylpiperazin-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylindole
CID 137633644
1-(4-Fluorophenyl)sulfonyl-6-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 137633855
5-isopropyl-2-methoxy-N-(2-pyridinylmethyl)benzenesulfonamide
CID 850040

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 2809787) is N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SOEIRVUZPSYJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-25-12-4-6-18(25)15-26(14-16-8-10-19(29-2)11-9-16)30(27,28)20-7-3-5-17(13-20)21(22,23)24/h3-13H,14-15H2,1-2H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-[(1-methylpyrrol-2-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 2809787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).