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

C19H20N6O3S — CID 93070148

IUPACN-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCCn1nnc2cc(-c3noc([C@@H](C)NS(=O)(=O)c4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C19H20N6O3S/c1-4-25-17-10-7-14(11-16(17)21-24-25)18-20-19(28-22-18)13(3)23-29(26,27)15-8-5-12(2)6-9-15/h5-11,13,23H,4H2,1-3H3/t13-/m1/s1
InChIKeyLAQIQSJKYVKNGJ-CYBMUJFWSA-N
MW412.48 g/mol
LogP2.85
Rot. Bonds6

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

N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 93070148) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID93070148
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCCn1nnc2cc(-c3noc([C@@H](C)NS(=O)(=O)c4ccc(C)cc4)n3)ccc21
InChIInChI=1S/C19H20N6O3S/c1-4-25-17-10-7-14(11-16(17)21-24-25)18-20-19(28-22-18)13(3)23-29(26,27)15-8-5-12(2)6-9-15/h5-11,13,23H,4H2,1-3H3/t13-/m1/s1
InChIKeyLAQIQSJKYVKNGJ-CYBMUJFWSA-N
XLogP2.85
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53095230
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-[1-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 50822972
N-[1-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53172631
4-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 17101317
4-chloro-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 92702056
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
4-methyl-N-[2-methyl-1-[3-(2-oxo-1-propyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]benzenesulfonamide
CID 53065795
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]methanesulfonamide
CID 46262831
N-[1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101563

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide (CID 93070148) is N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide is CCn1nnc2cc(-c3noc([C@@H](C)NS(=O)(=O)c4ccc(C)cc4)n3)ccc21.
What is the InChIKey of N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is LAQIQSJKYVKNGJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-4-25-17-10-7-14(11-16(17)21-24-25)18-20-19(28-22-18)13(3)23-29(26,27)15-8-5-12(2)6-9-15/h5-11,13,23H,4H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 412.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(1-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 93070148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).