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

C21H25ClN4O4S — CID 24740295

IUPAC2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H25ClN4O4S/c1-2-29-20-11-14(3-5-17(20)22)13-26-9-7-15(8-10-26)24-21-25-18-12-16(31(23,27)28)4-6-19(18)30-21/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25)(H2,23,27,28)
InChIKeyFRXWQHQATAUDCR-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.60
Rot. Bonds7

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

2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide (PubChem CID 24740295) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
PubChem CID24740295
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H25ClN4O4S/c1-2-29-20-11-14(3-5-17(20)22)13-26-9-7-15(8-10-26)24-21-25-18-12-16(31(23,27)28)4-6-19(18)30-21/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25)(H2,23,27,28)
InChIKeyFRXWQHQATAUDCR-UHFFFAOYSA-N
XLogP3.60
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide (CID 24740295) is 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1Cl.
What is the InChIKey of 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is FRXWQHQATAUDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c1-2-29-20-11-14(3-5-17(20)22)13-26-9-7-15(8-10-26)24-21-25-18-12-16(31(23,27)28)4-6-19(18)30-21/h3-6,11-12,15H,2,7-10,13H2,1H3,(H,24,25)(H2,23,27,28).
What are the key properties of 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 464.98 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 24740295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).