N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide

C18H20N4O5S2 — CID 50822972

IUPACN-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(NS(C)(=O)=O)cc3)no2)cc1
InChIInChI=1S/C18H20N4O5S2/c1-12-4-10-16(11-5-12)29(25,26)21-13(2)18-19-17(20-27-18)14-6-8-15(9-7-14)22-28(3,23)24/h4-11,13,21-22H,1-3H3
InChIKeyDDZJQPWGQZATAD-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.46
Rot. Bonds7

About N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide

N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 50822972) has the molecular formula C18H20N4O5S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID50822972
Molecular FormulaC18H20N4O5S2
Molecular Weight436.52 g/mol
Exact Mass436.09
IUPAC NameN-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(NS(C)(=O)=O)cc3)no2)cc1
InChIInChI=1S/C18H20N4O5S2/c1-12-4-10-16(11-5-12)29(25,26)21-13(2)18-19-17(20-27-18)14-6-8-15(9-7-14)22-28(3,23)24/h4-11,13,21-22H,1-3H3
InChIKeyDDZJQPWGQZATAD-UHFFFAOYSA-N
XLogP2.46
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 46262831
4-methyl-N-[(1R)-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 97416382
4-methyl-N-[(1S)-1-[3-(1-methyl-6-oxo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 97416381
N-[(1S)-1-[3-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 92728786
4-methyl-N-[(1R)-1-[3-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 92888250
4-methyl-N-[1-[3-(2-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 171682385
N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 92735234
N-[1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101563
N-[4-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfamoyl]phenyl]acetamide
CID 6492266
4-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 17101317
4-cyano-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 52508983
4-chloro-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 92702056

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide (CID 50822972) is N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(NS(C)(=O)=O)cc3)no2)cc1.
What is the InChIKey of N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is DDZJQPWGQZATAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S2/c1-12-4-10-16(11-5-12)29(25,26)21-13(2)18-19-17(20-27-18)14-6-8-15(9-7-14)22-28(3,23)24/h4-11,13,21-22H,1-3H3.
What are the key properties of N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 436.52 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50822972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).