N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine

C29H40N2O3S — CID 10006046

IUPACN-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2cc3ccccc3nc2C(C)C)cc1
InChIInChI=1S/C29H40N2O3S/c1-5-7-18-31(19-8-6-2)20-11-21-34-25-14-16-26(17-15-25)35(32,33)28-22-24-12-9-10-13-27(24)30-29(28)23(3)4/h9-10,12-17,22-23H,5-8,11,18-21H2,1-4H3
InChIKeyWKNRGRCXVFHZJR-UHFFFAOYSA-N
MW496.72 g/mol
LogP6.86
Rot. Bonds14

About N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine

N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 10006046) has the molecular formula C29H40N2O3S and a molecular weight of 496.72 g/mol. Its IUPAC name is N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
PubChem CID10006046
Molecular FormulaC29H40N2O3S
Molecular Weight496.72 g/mol
Exact Mass496.28
IUPAC NameN-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2cc3ccccc3nc2C(C)C)cc1
InChIInChI=1S/C29H40N2O3S/c1-5-7-18-31(19-8-6-2)20-11-21-34-25-14-16-26(17-15-25)35(32,33)28-22-24-12-9-10-13-27(24)30-29(28)23(3)4/h9-10,12-17,22-23H,5-8,11,18-21H2,1-4H3
InChIKeyWKNRGRCXVFHZJR-UHFFFAOYSA-N
XLogP6.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(4-butan-2-ylsulfonylphenoxy)propyl]-N-butylbutan-1-amine
CID 70043817
N-butyl-N-[3-[6-[3-(dibutylamino)propoxy]acridin-3-yl]oxypropyl]butan-1-amine
CID 88785633
N-[3-[2-(benzenesulfonyl)phenoxy]propyl]-N-butylbutan-1-amine
CID 57136840
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-butyl-N-[3-[4-[6-[(2-propan-2-ylphenyl)methoxy]indolizin-1-yl]sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 67807729
N-butyl-N-[3-[4-(2-ethylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine;hydrochloride
CID 19800255
N,N-diethyl-4-naphthalen-2-yloxybutan-1-amine
CID 5333118
N-butyl-N-[3-[4-(1,6-dimethyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751770
3-hexoxyacridine
CID 141299786
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
N-butyl-N-[3-[4-(5-methoxy-1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 158984324

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 10006046) is N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCC)CCCOc1ccc(S(=O)(=O)c2cc3ccccc3nc2C(C)C)cc1.
What is the InChIKey of N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?
The InChIKey is WKNRGRCXVFHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O3S/c1-5-7-18-31(19-8-6-2)20-11-21-34-25-14-16-26(17-15-25)35(32,33)28-22-24-12-9-10-13-27(24)30-29(28)23(3)4/h9-10,12-17,22-23H,5-8,11,18-21H2,1-4H3.
What are the key properties of N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine?
N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 496.72 g/mol, XLogP of 6.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-(2-propan-2-ylquinolin-3-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 10006046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).