N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

C25H27F3N2O3S — CID 71623230

IUPACN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N2O3S/c1-3-29(4-2)22-12-10-21(11-13-22)19-30(18-20-8-6-5-7-9-20)34(31,32)24-16-14-23(15-17-24)33-25(26,27)28/h5-17H,3-4,18-19H2,1-2H3
InChIKeyLNBDEDDXCNVFLK-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.82
Rot. Bonds10

About N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 71623230) has the molecular formula C25H27F3N2O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID71623230
Molecular FormulaC25H27F3N2O3S
Molecular Weight492.56 g/mol
Exact Mass492.17
IUPAC NameN-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C25H27F3N2O3S/c1-3-29(4-2)22-12-10-21(11-13-22)19-30(18-20-8-6-5-7-9-20)34(31,32)24-16-14-23(15-17-24)33-25(26,27)28/h5-17H,3-4,18-19H2,1-2H3
InChIKeyLNBDEDDXCNVFLK-UHFFFAOYSA-N
XLogP5.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-(Diethylamino)benzyl)-4-methoxy-N-(p-tolyl)benzenesulfonamide
CID 71584280
Pnu-177864
CID 9887351
N-benzyl-4-hydroxy-N-phenylbenzenesulfonamide
CID 44407802
6-Fluoro-1-[(4-methoxyphenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline
CID 2933892
Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
N-[4-(diethylamino)phenyl]-4-methoxybenzenesulfonamide
CID 841703
1-[(4-Methoxyphenyl)sulfonyl]-2-methylindoline
CID 2989329
N-[[1-(4-methoxyphenyl)-3-pyrrolidinyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3238534
1-(2,3-Dimethylphenyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1147613
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-(4-methoxyphenyl)but-3-yn-2-yl]phenyl]benzenesulfonamide
CID 22042636
4-Methoxy-N-{3-[4-(m-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635027
4-Methoxy-N-{3-[4-(p-trifluoromethylphenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42635028

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 71623230) is N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is CCN(CC)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is LNBDEDDXCNVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3S/c1-3-29(4-2)22-12-10-21(11-13-22)19-30(18-20-8-6-5-7-9-20)34(31,32)24-16-14-23(15-17-24)33-25(26,27)28/h5-17H,3-4,18-19H2,1-2H3.
What are the key properties of N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 71623230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).