N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide

C23H23F3N2O3S — CID 142014244

IUPACN-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cc(O)ccc2F)C(C)CNCc2c(F)cccc2F)cc1
InChIInChI=1S/C23H23F3N2O3S/c1-15-6-9-18(10-7-15)32(30,31)28(23-12-17(29)8-11-22(23)26)16(2)13-27-14-19-20(24)4-3-5-21(19)25/h3-12,16,27,29H,13-14H2,1-2H3
InChIKeyKTCQJBMSPQMXFW-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.49
Rot. Bonds8

About N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide

N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide (PubChem CID 142014244) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide
PubChem CID142014244
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC NameN-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2cc(O)ccc2F)C(C)CNCc2c(F)cccc2F)cc1
InChIInChI=1S/C23H23F3N2O3S/c1-15-6-9-18(10-7-15)32(30,31)28(23-12-17(29)8-11-22(23)26)16(2)13-27-14-19-20(24)4-3-5-21(19)25/h3-12,16,27,29H,13-14H2,1-2H3
InChIKeyKTCQJBMSPQMXFW-UHFFFAOYSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-(4-chlorophenyl)sulfonyl-2-fluoro-5-methylanilino)-N-[(2,6-difluorophenyl)methyl]propanamide
CID 142014288
1-N-[(2,6-difluorophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 61043808
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
N-(4-aminobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22276002
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799
4-methyl-N-[(2R)-1-phenylmethoxypropan-2-yl]-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 59991084
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)-N-[2-(2,6-dichlorophenyl)ethyl]propanamide
CID 23401815
N-(4-azidobutan-2-yl)-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 22275969
N-[(2R)-4-azidopentan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 139932054
N-[(1S)-1-(2-fluorophenyl)ethyl]-4-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 93207182

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide (CID 142014244) is N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2cc(O)ccc2F)C(C)CNCc2c(F)cccc2F)cc1.
What is the InChIKey of N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide?
The InChIKey is KTCQJBMSPQMXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-15-6-9-18(10-7-15)32(30,31)28(23-12-17(29)8-11-22(23)26)16(2)13-27-14-19-20(24)4-3-5-21(19)25/h3-12,16,27,29H,13-14H2,1-2H3.
What are the key properties of N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide?
N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-difluorophenyl)methylamino]propan-2-yl]-N-(2-fluoro-5-hydroxyphenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 142014244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).