N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide

C23H29FN4O3S2 — CID 66878099

IUPACN-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCCN(CCN(CC)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2ccc(F)c(C)c2)ns1
InChIInChI=1S/C23H29FN4O3S2/c1-5-27(23-25-22(26-32-23)16-18-7-12-21(24)17(3)15-18)13-14-28(6-2)33(29,30)20-10-8-19(31-4)9-11-20/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeySRVILYMLBHNLGN-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.12
Rot. Bonds11

About N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide

N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide (PubChem CID 66878099) has the molecular formula C23H29FN4O3S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide
PubChem CID66878099
Molecular FormulaC23H29FN4O3S2
Molecular Weight492.64 g/mol
Exact Mass492.17
IUPAC NameN-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide
SMILESCCN(CCN(CC)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2ccc(F)c(C)c2)ns1
InChIInChI=1S/C23H29FN4O3S2/c1-5-27(23-25-22(26-32-23)16-18-7-12-21(24)17(3)15-18)13-14-28(6-2)33(29,30)20-10-8-19(31-4)9-11-20/h7-12,15H,5-6,13-14,16H2,1-4H3
InChIKeySRVILYMLBHNLGN-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide (CID 66878099) is N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide is CCN(CCN(CC)S(=O)(=O)c1ccc(OC)cc1)c1nc(Cc2ccc(F)c(C)c2)ns1.
What is the InChIKey of N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide?
The InChIKey is SRVILYMLBHNLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S2/c1-5-27(23-25-22(26-32-23)16-18-7-12-21(24)17(3)15-18)13-14-28(6-2)33(29,30)20-10-8-19(31-4)9-11-20/h7-12,15H,5-6,13-14,16H2,1-4H3.
What are the key properties of N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide?
N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide has a molecular weight of 492.64 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[ethyl-[3-[(4-fluoro-3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]ethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 66878099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).