4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide

C31H30F4N4O3S — CID 134598808

IUPAC4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(C)ccc1CN(c1cccc(F)n1)S(=O)(=O)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C31H30F4N4O3S/c1-20-10-11-22(28(14-20)42-2)19-39(30-9-4-8-29(35)37-30)43(40,41)31-26(33)15-23(16-27(31)34)36-17-24-21(6-3-7-25(24)32)18-38-12-5-13-38/h3-4,6-11,14-16,36H,5,12-13,17-19H2,1-2H3
InChIKeyYUWULRYBXPOINR-UHFFFAOYSA-N
MW614.67 g/mol
LogP6.17
Rot. Bonds11

About 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide (PubChem CID 134598808) has the molecular formula C31H30F4N4O3S and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
PubChem CID134598808
Molecular FormulaC31H30F4N4O3S
Molecular Weight614.67 g/mol
Exact Mass614.20
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(C)ccc1CN(c1cccc(F)n1)S(=O)(=O)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C31H30F4N4O3S/c1-20-10-11-22(28(14-20)42-2)19-39(30-9-4-8-29(35)37-30)43(40,41)31-26(33)15-23(16-27(31)34)36-17-24-21(6-3-7-25(24)32)18-38-12-5-13-38/h3-4,6-11,14-16,36H,5,12-13,17-19H2,1-2H3
InChIKeyYUWULRYBXPOINR-UHFFFAOYSA-N
XLogP6.17
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
tert-butyl N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-N-[3,5-difluoro-4-[(2-methoxy-4-methylphenyl)methyl-pyrimidin-2-ylsulfamoyl]phenyl]carbamate
CID 134598657
N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-3,5-difluoro-4-[(6-fluoro-2-pyridinyl)methylsulfonyl]aniline
CID 158531053
[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134586095
N-(6-fluoro-2-pyridinyl)-5-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)phenyl]methylamino]-4-methylthiophene-2-sulfonamide
CID 146430509
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
CID 177005888
N-[4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluorophenyl]sulfanylpyrimidin-2-amine
CID 134601919
N-[(2,4-dimethoxyphenyl)methyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyridine-2-sulfonamide
CID 146421904
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
[[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate
CID 134586572

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide (CID 134598808) is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide is COc1cc(C)ccc1CN(c1cccc(F)n1)S(=O)(=O)c1c(F)cc(NCc2c(F)cccc2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide?
The InChIKey is YUWULRYBXPOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O3S/c1-20-10-11-22(28(14-20)42-2)19-39(30-9-4-8-29(35)37-30)43(40,41)31-26(33)15-23(16-27(31)34)36-17-24-21(6-3-7-25(24)32)18-38-12-5-13-38/h3-4,6-11,14-16,36H,5,12-13,17-19H2,1-2H3.
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide has a molecular weight of 614.67 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 134598808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).