N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid

C26H37NO7S — CID 14751828

IUPACN-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35NO3S.C2H2O4/c1-4-6-17-25(18-7-5-2)19-8-20-28-22-11-15-24(16-12-22)29(26,27)23-13-9-21(3)10-14-23;3-1(4)2(5)6/h9-16H,4-8,17-20H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMLJXFMKTWTYNJH-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.65
Rot. Bonds13

About N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid

N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (PubChem CID 14751828) has the molecular formula C26H37NO7S and a molecular weight of 507.65 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
PubChem CID14751828
Molecular FormulaC26H37NO7S
Molecular Weight507.65 g/mol
Exact Mass507.23
IUPAC NameN-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C24H35NO3S.C2H2O4/c1-4-6-17-25(18-7-5-2)19-8-20-28-22-11-15-24(16-12-22)29(26,27)23-13-9-21(3)10-14-23;3-1(4)2(5)6/h9-16H,4-8,17-20H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyMLJXFMKTWTYNJH-UHFFFAOYSA-N
XLogP4.65
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751770
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 158984324
2-[2-(4-methylphenoxy)ethyl-propylamino]acetic acid
CID 61007102
N-[2-(4-methylphenoxy)ethyl]-N-propylpropan-1-amine
CID 5261957
4-methylbenzenesulfonate;tris(4-butoxyphenyl)sulfanium
CID 162314273
4-methylbenzenesulfonate;tris(4-butoxyphenyl)phosphanium
CID 172719975
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The IUPAC name of N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid (CID 14751828) is N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
The InChIKey is MLJXFMKTWTYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S.C2H2O4/c1-4-6-17-25(18-7-5-2)19-8-20-28-22-11-15-24(16-12-22)29(26,27)23-13-9-21(3)10-14-23;3-1(4)2(5)6/h9-16H,4-8,17-20H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid?
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid has a molecular weight of 507.65 g/mol, XLogP of 4.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 14751828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).