4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

C26H36N2O6S2 — CID 98100751

IUPAC4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-2-33-23-11-9-22(10-12-23)20-28(21-24-8-7-19-34-24)36(31,32)26-15-13-25(14-16-26)35(29,30)27-17-5-3-4-6-18-27/h9-16,24H,2-8,17-21H2,1H3/t24-/m1/s1
InChIKeyJEXHMBPENGBWMF-XMMPIXPASA-N
MW536.72 g/mol
LogP4.02
Rot. Bonds10

About 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide

4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 98100751) has the molecular formula C26H36N2O6S2 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID98100751
Molecular FormulaC26H36N2O6S2
Molecular Weight536.72 g/mol
Exact Mass536.20
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C26H36N2O6S2/c1-2-33-23-11-9-22(10-12-23)20-28(21-24-8-7-19-34-24)36(31,32)26-15-13-25(14-16-26)35(29,30)27-17-5-3-4-6-18-27/h9-16,24H,2-8,17-21H2,1H3/t24-/m1/s1
InChIKeyJEXHMBPENGBWMF-XMMPIXPASA-N
XLogP4.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
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 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide (CID 98100751) is 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is CCOc1ccc(CN(C[C@H]2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is JEXHMBPENGBWMF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N2O6S2/c1-2-33-23-11-9-22(10-12-23)20-28(21-24-8-7-19-34-24)36(31,32)26-15-13-25(14-16-26)35(29,30)27-17-5-3-4-6-18-27/h9-16,24H,2-8,17-21H2,1H3/t24-/m1/s1.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide?
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 536.72 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 98100751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).