1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine

C22H27ClN2O3S — CID 91223477

IUPAC1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-2-3-5-18-8-10-22(11-9-18)29(26,27)25-14-12-21(13-15-25)24-28-17-19-6-4-7-20(23)16-19/h4,6-12,16,24H,2-3,5,13-15,17H2,1H3
InChIKeyPHZJKXAISRYKSR-UHFFFAOYSA-N
MW434.99 g/mol
LogP4.68
Rot. Bonds9

About 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine

1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 91223477) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
PubChem CID91223477
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H27ClN2O3S/c1-2-3-5-18-8-10-22(11-9-18)29(26,27)25-14-12-21(13-15-25)24-28-17-19-6-4-7-20(23)16-19/h4,6-12,16,24H,2-3,5,13-15,17H2,1H3
InChIKeyPHZJKXAISRYKSR-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine (CID 91223477) is 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine is CCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is PHZJKXAISRYKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-2-3-5-18-8-10-22(11-9-18)29(26,27)25-14-12-21(13-15-25)24-28-17-19-6-4-7-20(23)16-19/h4,6-12,16,24H,2-3,5,13-15,17H2,1H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine?
1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 434.99 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-N-[(3-chlorophenyl)methoxy]-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 91223477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).