N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide

C21H20F2N2O3S — CID 45138635

IUPACN-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)cccc1[C@H](N)CO
InChIInChI=1S/C21H20F2N2O3S/c1-13-17(20(24)12-26)3-2-4-21(13)25-29(27,28)16-8-5-14(6-9-16)18-10-7-15(22)11-19(18)23/h2-11,20,25-26H,12,24H2,1H3/t20-/m1/s1
InChIKeyNUEKAAVNBYHZNF-HXUWFJFHSA-N
MW418.47 g/mol
LogP3.73
Rot. Bonds6

About N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide

N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide (PubChem CID 45138635) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
PubChem CID45138635
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)cccc1[C@H](N)CO
InChIInChI=1S/C21H20F2N2O3S/c1-13-17(20(24)12-26)3-2-4-21(13)25-29(27,28)16-8-5-14(6-9-16)18-10-7-15(22)11-19(18)23/h2-11,20,25-26H,12,24H2,1H3/t20-/m1/s1
InChIKeyNUEKAAVNBYHZNF-HXUWFJFHSA-N
XLogP3.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[[4-(2,4-difluorophenyl)phenyl]sulfonylamino]-2-hydroxyphenyl]acetate
CID 25095243
N-[3-[(R)-amino(hydroxy)methyl]phenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 134479081
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
CID 145477038
N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide
CID 75096296
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097035
N-cyclopentyl-4-(2,4-difluorophenyl)benzenesulfonamide;methanol
CID 143959250
N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
N-[2-(aminomethyl)-3-methylphenyl]-4-fluorobenzenesulfonamide
CID 107802338
(2R)-2-amino-2-(2,4-difluorophenyl)ethanol;hydrochloride
CID 67034313
N-(2-butan-2-ylphenyl)-4-fluorobenzenesulfonamide
CID 4678520
4-hydroxy-N-(3-hydroxy-2-methylphenyl)benzenesulfonamide
CID 25065487
4-amino-3-fluoro-N-(3-fluoro-2-methylphenyl)benzenesulfonamide
CID 82843952

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide?
The IUPAC name of N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide (CID 45138635) is N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide?
The canonical SMILES for N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)cccc1[C@H](N)CO.
What is the InChIKey of N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide?
The InChIKey is NUEKAAVNBYHZNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-13-17(20(24)12-26)3-2-4-21(13)25-29(27,28)16-8-5-14(6-9-16)18-10-7-15(22)11-19(18)23/h2-11,20,25-26H,12,24H2,1H3/t20-/m1/s1.
What are the key properties of N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide?
N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 45138635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).