5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide

C21H24ClFN4O4S — CID 46882180

IUPAC5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIInChI=1S/C21H24ClFN4O4S/c1-2-30-18-9-13(3-4-16(18)23)12-27-7-5-14(6-8-27)25-21-26-17-10-15(22)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyWCUAFHYQNZBNRN-UHFFFAOYSA-N
MW482.97 g/mol
LogP3.74
Rot. Bonds7

About 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide

5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide (PubChem CID 46882180) has the molecular formula C21H24ClFN4O4S and a molecular weight of 482.97 g/mol. Its IUPAC name is 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
PubChem CID46882180
Molecular FormulaC21H24ClFN4O4S
Molecular Weight482.97 g/mol
Exact Mass482.12
IUPAC Name5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F
InChIInChI=1S/C21H24ClFN4O4S/c1-2-30-18-9-13(3-4-16(18)23)12-27-7-5-14(6-8-27)25-21-26-17-10-15(22)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29)
InChIKeyWCUAFHYQNZBNRN-UHFFFAOYSA-N
XLogP3.74
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide (CID 46882180) is 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1F.
What is the InChIKey of 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
The InChIKey is WCUAFHYQNZBNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O4S/c1-2-30-18-9-13(3-4-16(18)23)12-27-7-5-14(6-8-27)25-21-26-17-10-15(22)20(32(24,28)29)11-19(17)31-21/h3-4,9-11,14H,2,5-8,12H2,1H3,(H,25,26)(H2,24,28,29).
What are the key properties of 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide?
5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 482.97 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 46882180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).