N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine

C21H37NO3S — CID 70043817

IUPACN-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)C(C)CC)cc1
InChIInChI=1S/C21H37NO3S/c1-5-8-15-22(16-9-6-2)17-10-18-25-20-11-13-21(14-12-20)26(23,24)19(4)7-3/h11-14,19H,5-10,15-18H2,1-4H3
InChIKeyBEJKMLQDDVGZAA-UHFFFAOYSA-N
MW383.60 g/mol
LogP4.93
Rot. Bonds14

About N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine

N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine (PubChem CID 70043817) has the molecular formula C21H37NO3S and a molecular weight of 383.60 g/mol. Its IUPAC name is N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
PubChem CID70043817
Molecular FormulaC21H37NO3S
Molecular Weight383.60 g/mol
Exact Mass383.25
IUPAC NameN-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)C(C)CC)cc1
InChIInChI=1S/C21H37NO3S/c1-5-8-15-22(16-9-6-2)17-10-18-25-20-11-13-21(14-12-20)26(23,24)19(4)7-3/h11-14,19H,5-10,15-18H2,1-4H3
InChIKeyBEJKMLQDDVGZAA-UHFFFAOYSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.60
LogP ≤ 54.93
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
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 10006046
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-3,4-dimethoxy-1,5-bis(methoxymethyl)benzene
CID 176800613
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
3-(4-bromophenoxy)-N,N-dipropylpropan-1-amine
CID 5262100
2-amino-N,3-dimethyl-N-[3-(4-methylsulfonylphenoxy)propyl]pentanamide
CID 119753811
3-[butyl-[2-(4-methylphenoxy)ethyl]amino]propanoic acid
CID 82329434
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751770

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine?
The IUPAC name of N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine (CID 70043817) is N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine.
What is the SMILES notation for N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine?
The canonical SMILES for N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)C(C)CC)cc1.
What is the InChIKey of N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine?
The InChIKey is BEJKMLQDDVGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3S/c1-5-8-15-22(16-9-6-2)17-10-18-25-20-11-13-21(14-12-20)26(23,24)19(4)7-3/h11-14,19H,5-10,15-18H2,1-4H3.
What are the key properties of N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine?
N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine has a molecular weight of 383.60 g/mol, XLogP of 4.93, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine is sourced from PubChem (CID 70043817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).