4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C16H25NO4S — CID 40793365

IUPAC4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C
InChIInChI=1S/C16H25NO4S/c1-3-4-9-21-16-8-7-15(11-13(16)2)22(18,19)17-12-14-6-5-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyUXXOPIPVEIEISS-AWEZNQCLSA-N
MW327.45 g/mol
LogP2.63
Rot. Bonds8

About 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 40793365) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID40793365
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C
InChIInChI=1S/C16H25NO4S/c1-3-4-9-21-16-8-7-15(11-13(16)2)22(18,19)17-12-14-6-5-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyUXXOPIPVEIEISS-AWEZNQCLSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-3,4-dipropoxybenzenesulfonamide
CID 95864984
2-[2-methyl-4-(oxolan-2-ylmethylsulfamoyl)phenoxy]acetamide
CID 102551738
2-butoxy-5-chloro-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793368
6-ethoxy-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-2-sulfonamide
CID 870159
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
N-[2-ethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 6458754
4-butoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 17147023
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
4-iodo-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 34886718
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19132665
4-butoxy-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 27243561

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 40793365) is 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C.
What is the InChIKey of 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is UXXOPIPVEIEISS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-3-4-9-21-16-8-7-15(11-13(16)2)22(18,19)17-12-14-6-5-10-20-14/h7-8,11,14,17H,3-6,9-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 327.45 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40793365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).