N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide

C28H32N4O5S — CID 46882181

IUPACN-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIInChI=1S/C28H32N4O5S/c1-3-36-27-17-20(9-11-26(27)35-2)19-32-15-13-21(14-16-32)29-28-30-24-18-22(10-12-25(24)37-28)31-38(33,34)23-7-5-4-6-8-23/h4-12,17-18,21,31H,3,13-16,19H2,1-2H3,(H,29,30)
InChIKeyFPAJMJGGDZGJPZ-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.11
Rot. Bonds10

About N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide

N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide (PubChem CID 46882181) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide
PubChem CID46882181
Molecular FormulaC28H32N4O5S
Molecular Weight536.65 g/mol
Exact Mass536.21
IUPAC NameN-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC
InChIInChI=1S/C28H32N4O5S/c1-3-36-27-17-20(9-11-26(27)35-2)19-32-15-13-21(14-16-32)29-28-30-24-18-22(10-12-25(24)37-28)31-38(33,34)23-7-5-4-6-8-23/h4-12,17-18,21,31H,3,13-16,19H2,1-2H3,(H,29,30)
InChIKeyFPAJMJGGDZGJPZ-UHFFFAOYSA-N
XLogP5.11
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide (CID 46882181) is N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide is CCOc1cc(CN2CCC(Nc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4o3)CC2)ccc1OC.
What is the InChIKey of N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide?
The InChIKey is FPAJMJGGDZGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-3-36-27-17-20(9-11-26(27)35-2)19-32-15-13-21(14-16-32)29-28-30-24-18-22(10-12-25(24)37-28)31-38(33,34)23-7-5-4-6-8-23/h4-12,17-18,21,31H,3,13-16,19H2,1-2H3,(H,29,30).
What are the key properties of N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide?
N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide has a molecular weight of 536.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 46882181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).