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

C21H27N3O3S — CID 90786156

IUPAC1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-2-3-6-18-8-10-21(11-9-18)28(25,26)24-15-12-19(13-16-24)23-27-17-20-7-4-5-14-22-20/h4-5,7-12,14,23H,2-3,6,13,15-17H2,1H3
InChIKeyRLCXPWTZOLNVNN-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.42
Rot. Bonds9

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

1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine (PubChem CID 90786156) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine.

Molecular Properties

Compound Name1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
PubChem CID90786156
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
SMILESCCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccn3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-2-3-6-18-8-10-21(11-9-18)28(25,26)24-15-12-19(13-16-24)23-27-17-20-7-4-5-14-22-20/h4-5,7-12,14,23H,2-3,6,13,15-17H2,1H3
InChIKeyRLCXPWTZOLNVNN-UHFFFAOYSA-N
XLogP3.42
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
CID 91163080
1-(4-butylphenyl)sulfonyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 3816431
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
1-methyl-3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 90921266
4-propyl-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16888102
1-[4-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 59826214
2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
CID 91380108
[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-pyridin-4-ylmethanone
CID 25237055
pyridin-2-ylmethyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 42578108

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine?
The IUPAC name of 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine (CID 90786156) is 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine.
What is the SMILES notation for 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine?
The canonical SMILES for 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine is CCCCc1ccc(S(=O)(=O)N2CC=C(NOCc3ccccn3)CC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine?
The InChIKey is RLCXPWTZOLNVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-2-3-6-18-8-10-21(11-9-18)28(25,26)24-15-12-19(13-16-24)23-27-17-20-7-4-5-14-22-20/h4-5,7-12,14,23H,2-3,6,13,15-17H2,1H3.
What are the key properties of 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine?
1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine has a molecular weight of 401.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine is sourced from PubChem (CID 90786156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).