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

C22H28N4O5S — CID 11848677

IUPAC2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H28N4O5S/c1-3-30-21-12-15(4-6-20(21)29-2)14-26-10-8-16(9-11-26)24-22-25-18-13-17(32(23,27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeySYNXMLXHBZIEOT-UHFFFAOYSA-N
MW460.56 g/mol
LogP2.96
Rot. Bonds8

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

2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide (PubChem CID 11848677) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
PubChem CID11848677
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIInChI=1S/C22H28N4O5S/c1-3-30-21-12-15(4-6-20(21)29-2)14-26-10-8-16(9-11-26)24-22-25-18-13-17(32(23,27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,25)(H2,23,27,28)
InChIKeySYNXMLXHBZIEOT-UHFFFAOYSA-N
XLogP2.96
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide (CID 11848677) is 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC.
What is the InChIKey of 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
The InChIKey is SYNXMLXHBZIEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-3-30-21-12-15(4-6-20(21)29-2)14-26-10-8-16(9-11-26)24-22-25-18-13-17(32(23,27)28)5-7-19(18)31-22/h4-7,12-13,16H,3,8-11,14H2,1-2H3,(H,24,25)(H2,23,27,28).
What are the key properties of 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide?
2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 460.56 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 11848677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).