N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine

C23H33NO3S — CID 57136840

IUPACN-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-12-20-27-22-15-10-11-16-23(22)28(25,26)21-13-8-7-9-14-21/h7-11,13-16H,3-6,12,17-20H2,1-2H3
InChIKeyWEPONWFAYKKQPD-UHFFFAOYSA-N
MW403.59 g/mol
LogP5.19
Rot. Bonds13

About N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine

N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine (PubChem CID 57136840) has the molecular formula C23H33NO3S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
PubChem CID57136840
Molecular FormulaC23H33NO3S
Molecular Weight403.59 g/mol
Exact Mass403.22
IUPAC NameN-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-12-20-27-22-15-10-11-16-23(22)28(25,26)21-13-8-7-9-14-21/h7-11,13-16H,3-6,12,17-20H2,1-2H3
InChIKeyWEPONWFAYKKQPD-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-[3-[4-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 19759163
4-(2-pentoxyphenyl)sulfonylphenol
CID 101144520
N-butyl-N-[3-(2-methoxyphenoxy)propyl]butan-1-amine
CID 5262106
2-butoxybenzenesulfonyl chloride
CID 21253032
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
2-butoxybenzenesulfonic acid
CID 22564598
2-pentoxybenzenesulfonyl chloride
CID 87516954
1-ethylsulfonyl-2-pentoxybenzene;pentane
CID 174761718
2-octadecoxybenzenesulfonic acid
CID 154123523
1-ethoxy-2-(4-ethoxyphenyl)sulfonylbenzene
CID 12592714
2-(2-butoxyphenyl)sulfonylacetic acid
CID 151568979
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The IUPAC name of N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine (CID 57136840) is N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine is CCCCN(CCCC)CCCOc1ccccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
The InChIKey is WEPONWFAYKKQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3S/c1-3-5-17-24(18-6-4-2)19-12-20-27-22-15-10-11-16-23(22)28(25,26)21-13-8-7-9-14-21/h7-11,13-16H,3-6,12,17-20H2,1-2H3.
What are the key properties of N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine?
N-[3-[2-(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-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine is sourced from PubChem (CID 57136840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).