N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide

C25H34N2O6S2 — CID 1176687

IUPACN-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H34N2O6S2/c1-2-32-22-10-8-21(9-11-22)19-27(20-23-7-6-18-33-23)35(30,31)25-14-12-24(13-15-25)34(28,29)26-16-4-3-5-17-26/h8-15,23H,2-7,16-20H2,1H3/t23-/m1/s1
InChIKeyYWRCNTORMWCFRZ-HSZRJFAPSA-N
MW522.69 g/mol
LogP3.63
Rot. Bonds10

About N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide

N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1176687) has the molecular formula C25H34N2O6S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1176687
Molecular FormulaC25H34N2O6S2
Molecular Weight522.69 g/mol
Exact Mass522.19
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
SMILESCCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H34N2O6S2/c1-2-32-22-10-8-21(9-11-22)19-27(20-23-7-6-18-33-23)35(30,31)25-14-12-24(13-15-25)34(28,29)26-16-4-3-5-17-26/h8-15,23H,2-7,16-20H2,1H3/t23-/m1/s1
InChIKeyYWRCNTORMWCFRZ-HSZRJFAPSA-N
XLogP3.63
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
4-(azepan-1-ylsulfonyl)-N-cyclopentyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 3192396
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3192388
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 94078433
4-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189851
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
1-(4-ethoxyphenyl)sulfonyl-4-pyrrolidin-1-ylpiperidine
CID 87024749
4-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]sulfonylmorpholine
CID 9333066
N-ethyl-N-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 133309603
N-[(4-ethoxyphenyl)methyl]-N-methyl-5-piperidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9113349
N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176690

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide (CID 1176687) is N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide is CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is YWRCNTORMWCFRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H34N2O6S2/c1-2-32-22-10-8-21(9-11-22)19-27(20-23-7-6-18-33-23)35(30,31)25-14-12-24(13-15-25)34(28,29)26-16-4-3-5-17-26/h8-15,23H,2-7,16-20H2,1H3/t23-/m1/s1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide?
N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 522.69 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).