2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide

C27H28F2N4O2S — CID 145238643

IUPAC2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide
SMILESCCN(CCS(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28F2N4O2S/c1-2-32(19-21-9-5-3-6-10-21)17-18-36(34)33(24-11-7-4-8-12-24)20-22-13-15-23(16-14-22)26-30-31-27(35-26)25(28)29/h3-16,25H,2,17-20H2,1H3
InChIKeyKMNBHWRXEQVCQY-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.87
Rot. Bonds12

About 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide

2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide (PubChem CID 145238643) has the molecular formula C27H28F2N4O2S and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide.

Molecular Properties

Compound Name2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide
PubChem CID145238643
Molecular FormulaC27H28F2N4O2S
Molecular Weight510.61 g/mol
Exact Mass510.19
IUPAC Name2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide
SMILESCCN(CCS(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H28F2N4O2S/c1-2-32(19-21-9-5-3-6-10-21)17-18-36(34)33(24-11-7-4-8-12-24)20-22-13-15-23(16-14-22)26-30-31-27(35-26)25(28)29/h3-16,25H,2,17-20H2,1H3
InChIKeyKMNBHWRXEQVCQY-UHFFFAOYSA-N
XLogP5.87
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfonamide
CID 126505912
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenyl-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanesulfinamide
CID 145238761
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-3-pyrrolidin-1-ylpropane-1-sulfinamide
CID 145239225
phenyl N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylcarbamate
CID 140894046
N-[1-[[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl-pyridin-3-ylsulfinamoyl]-(2-methylpropyl)amino]propan-2-yl]formamide
CID 145239809
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-(1-oxo-1,4-thiazinan-4-yl)-N-phenylethanesulfinamide
CID 171513897
(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
CID 126509003
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-4-ethyl-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
CID 140893909
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylsulfanylaniline
CID 145239313
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-2-(4-ethylpiperazin-1-yl)-N-phenylethanesulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethenesulfonamide
CID 158724995
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfinamide
CID 145239716

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide?
The IUPAC name of 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide (CID 145238643) is 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide.
What is the SMILES notation for 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide?
The canonical SMILES for 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide is CCN(CCS(=O)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1)c1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide?
The InChIKey is KMNBHWRXEQVCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O2S/c1-2-32(19-21-9-5-3-6-10-21)17-18-36(34)33(24-11-7-4-8-12-24)20-22-13-15-23(16-14-22)26-30-31-27(35-26)25(28)29/h3-16,25H,2,17-20H2,1H3.
What are the key properties of 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide?
2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide has a molecular weight of 510.61 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(ethyl)amino]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylethanesulfinamide is sourced from PubChem (CID 145238643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).