N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide

C21H21FN4O4S — CID 90726764

IUPACN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21FN4O4S/c1-15(27)24-18-3-5-20(6-4-18)31(28,29)26-10-8-19(9-11-26)25-30-14-16-2-7-21(22)17(12-16)13-23/h2-8,12,25H,9-11,14H2,1H3,(H,24,27)
InChIKeyLXYZWNPWDVDWJG-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.66
Rot. Bonds7

About N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide

N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide (PubChem CID 90726764) has the molecular formula C21H21FN4O4S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
PubChem CID90726764
Molecular FormulaC21H21FN4O4S
Molecular Weight444.49 g/mol
Exact Mass444.13
IUPAC NameN-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1
InChIInChI=1S/C21H21FN4O4S/c1-15(27)24-18-3-5-20(6-4-18)31(28,29)26-10-8-19(9-11-26)25-30-14-16-2-7-21(22)17(12-16)13-23/h2-8,12,25H,9-11,14H2,1H3,(H,24,27)
InChIKeyLXYZWNPWDVDWJG-UHFFFAOYSA-N
XLogP2.66
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate
CID 91253121
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91049319
N-(4-fluorophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 90980833
N-[4-[4-[(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 26070513
6-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridine-2-carbonitrile
CID 91163080
1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
CID 90786156
N-(4-fluorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 123414938
N-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2902107
N-(4-methoxyphenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyacetamide
CID 91295415
1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 91476706
N-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]acetamide
CID 2037282
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide (CID 90726764) is N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC=C(NOCc3ccc(F)c(C#N)c3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide?
The InChIKey is LXYZWNPWDVDWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4S/c1-15(27)24-18-3-5-20(6-4-18)31(28,29)26-10-8-19(9-11-26)25-30-14-16-2-7-21(22)17(12-16)13-23/h2-8,12,25H,9-11,14H2,1H3,(H,24,27).
What are the key properties of N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide?
N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 90726764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).