1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine

C22H28N2O3S — CID 90785606

IUPAC1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-2-3-7-19-10-12-22(13-11-19)28(25,26)24-16-14-21(15-17-24)23-27-18-20-8-5-4-6-9-20/h4-6,8-14,23H,2-3,7,15-18H2,1H3
InChIKeyXRRNABXYOVNMBP-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.03
Rot. Bonds9

About 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine

1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90785606) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90785606
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-2-3-7-19-10-12-22(13-11-19)28(25,26)24-16-14-21(15-17-24)23-27-18-20-8-5-4-6-9-20/h4-6,8-14,23H,2-3,7,15-18H2,1H3
InChIKeyXRRNABXYOVNMBP-UHFFFAOYSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.03
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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Related Compounds

3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
4-[bis(4-fluorophenyl)methoxyamino]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 90709418
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
1-(4-butylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90885859
3-[[[1-(2,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90909655
N-[[3-(trifluoromethyl)phenyl]methoxy]-1-[2-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-amine
CID 90912126
3-[[[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90926255
3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90971798
1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91011260
1-(2-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91091633

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine (CID 90785606) is 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine is CCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is XRRNABXYOVNMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-3-7-19-10-12-22(13-11-19)28(25,26)24-16-14-21(15-17-24)23-27-18-20-8-5-4-6-9-20/h4-6,8-14,23H,2-3,7,15-18H2,1H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine?
1-(4-butylphenyl)sulfonyl-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 400.54 g/mol, XLogP of 4.03, 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-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).