N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine

C23H33NO3S — CID 19759163

IUPACN-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-10-20-27-21-13-15-23(16-14-21)28(25,26)22-11-8-7-9-12-22/h7-9,11-16H,3-6,10,17-20H2,1-2H3
InChIKeyKHJGSRUAOZXXTA-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.19
Rot. Bonds13

About N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine

N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine (PubChem CID 19759163) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
PubChem CID19759163
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC NameN-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-10-20-27-21-13-15-23(16-14-21)28(25,26)22-11-8-7-9-12-22/h7-9,11-16H,3-6,10,17-20H2,1-2H3
InChIKeyKHJGSRUAOZXXTA-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
N-(2-chloroethyl)-N-(2-phenoxyethyl)butan-1-amine
CID 63388991
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 67807729

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The IUPAC name of N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine (CID 19759163) is N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The InChIKey is KHJGSRUAOZXXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-10-20-27-21-13-15-23(16-14-21)28(25,26)22-11-8-7-9-12-22/h7-9,11-16H,3-6,10,17-20H2,1-2H3.
What are the key properties of N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine has a molecular weight of 403.59 g/mol, XLogP of 5.19, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine is sourced from PubChem (CID 19759163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).