N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

C21H24ClN3O4S — CID 50747649

IUPACN-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C21H24ClN3O4S/c1-5-28-19-11-10-17(12-18(19)21-23-20(14(2)3)24-29-21)30(26,27)25(4)13-15-6-8-16(22)9-7-15/h6-12,14H,5,13H2,1-4H3
InChIKeyQBIHJRMRBDWMLL-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.73
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide

N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (PubChem CID 50747649) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
PubChem CID50747649
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1-c1nc(C(C)C)no1
InChIInChI=1S/C21H24ClN3O4S/c1-5-28-19-11-10-17(12-18(19)21-23-20(14(2)3)24-29-21)30(26,27)25(4)13-15-6-8-16(22)9-7-15/h6-12,14H,5,13H2,1-4H3
InChIKeyQBIHJRMRBDWMLL-UHFFFAOYSA-N
XLogP4.73
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonyl chloride
CID 43866414
N-(2,4-dimethoxyphenyl)-4-ethoxy-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747618
N-benzyl-4-methoxy-N-methyl-3-(3-propyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50747540
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 28956911
3,4-diethoxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 9188620
N-[(4-chlorophenyl)methyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 50745941
3-fluoro-4-methoxy-N-methyl-N-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 154771851
6-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 31391306
N-[(4-chlorophenyl)methyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259468
N-[(4-chlorophenyl)methyl]-2-hydrazinyl-N-methylpyrimidine-5-sulfonamide
CID 61414521
3-amino-N-[(4-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105923
4-chloro-N-[(4-chlorophenyl)methyl]-3-cyano-N-methylbenzenesulfonamide
CID 55907073

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide (CID 50747649) is N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1-c1nc(C(C)C)no1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
The InChIKey is QBIHJRMRBDWMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-5-28-19-11-10-17(12-18(19)21-23-20(14(2)3)24-29-21)30(26,27)25(4)13-15-6-8-16(22)9-7-15/h6-12,14H,5,13H2,1-4H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide?
N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-ethoxy-N-methyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 50747649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).