3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide

C22H30FN3O3S — CID 145227594

IUPAC3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide
SMILESCC(C)(CCCCNc1ccc[nH]c1=O)NS(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H30FN3O3S/c1-22(2,11-3-4-12-24-19-6-5-13-25-21(19)27)26-30(28)17-9-10-18(23)20(14-17)29-15-16-7-8-16/h5-6,9-10,13-14,16,24,26H,3-4,7-8,11-12,15H2,1-2H3,(H,25,27)
InChIKeyYWJDUYVLKOFGIC-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.98
Rot. Bonds12

About 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide

3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide (PubChem CID 145227594) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide
PubChem CID145227594
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide
SMILESCC(C)(CCCCNc1ccc[nH]c1=O)NS(=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C22H30FN3O3S/c1-22(2,11-3-4-12-24-19-6-5-13-25-21(19)27)26-30(28)17-9-10-18(23)20(14-17)29-15-16-7-8-16/h5-6,9-10,13-14,16,24,26H,3-4,7-8,11-12,15H2,1-2H3,(H,25,27)
InChIKeyYWJDUYVLKOFGIC-UHFFFAOYSA-N
XLogP3.98
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethoxy)-N-[7-[(2,5-dioxopyrrolidin-3-yl)amino]-2-methylheptan-2-yl]-4-fluorobenzenesulfonamide
CID 140885285
4-[6-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]hydrazinyl]-6-methylheptyl]piperazine-2,6-dione
CID 142361145
(S)-N-[cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 134541439
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-7,7-dimethyloctane-1-sulfonamide
CID 146352826
N'-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,2-dimethylpropyl]hexane-1,6-diamine
CID 142361235
4-tert-butyl-2-(cyclopentylmethoxy)-1-fluorobenzene
CID 135194896
3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one
CID 161043823
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylmethanamine
CID 142360414
4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,5-dimethylhexane-2-sulfinamide
CID 167358601
2-(cyclopropylmethoxy)-1-fluoro-4-iodobenzene
CID 131315534
N-[2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-hydroxypropyl]-5,5-dimethylhexane-1-sulfonamide
CID 146352817

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide?
The IUPAC name of 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide (CID 145227594) is 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide.
What is the SMILES notation for 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide?
The canonical SMILES for 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide is CC(C)(CCCCNc1ccc[nH]c1=O)NS(=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide?
The InChIKey is YWJDUYVLKOFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-22(2,11-3-4-12-24-19-6-5-13-25-21(19)27)26-30(28)17-9-10-18(23)20(14-17)29-15-16-7-8-16/h5-6,9-10,13-14,16,24,26H,3-4,7-8,11-12,15H2,1-2H3,(H,25,27).
What are the key properties of 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide?
3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide has a molecular weight of 435.57 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-4-fluoro-N-[2-methyl-6-[(2-oxo-1H-pyridin-3-yl)amino]hexan-2-yl]benzenesulfinamide is sourced from PubChem (CID 145227594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).