N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide

C21H20F2N2O3S — CID 75096296

IUPACN-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(C(N)CO)c2)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O3S/c1-13-9-17(6-8-18(13)19-7-5-15(22)11-20(19)23)29(27,28)25-16-4-2-3-14(10-16)21(24)12-26/h2-11,21,25-26H,12,24H2,1H3
InChIKeyBWJQFSPJBDPMDM-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.73
Rot. Bonds6

About N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide

N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide (PubChem CID 75096296) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide
PubChem CID75096296
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2cccc(C(N)CO)c2)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N2O3S/c1-13-9-17(6-8-18(13)19-7-5-15(22)11-20(19)23)29(27,28)25-16-4-2-3-14(10-16)21(24)12-26/h2-11,21,25-26H,12,24H2,1H3
InChIKeyBWJQFSPJBDPMDM-UHFFFAOYSA-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

N-[3-[(R)-amino(hydroxy)methyl]phenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 134479081
(1R)-1-[3-[[4-(2,4-difluorophenyl)-3-methylphenyl]sulfonylmethyl]phenyl]propan-1-amine
CID 58378919
N-[3-[(1S)-1-amino-2-hydroxyethyl]-2-methylphenyl]-4-(2,4-difluorophenyl)benzenesulfonamide
CID 45138635
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide;ethane
CID 145477038
4-(2,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 25097035
N-[3-(1-aminoethyl)phenyl]-3,4-difluorobenzenesulfonamide
CID 43167031
4-fluoro-N-(3-propan-2-ylphenyl)benzenesulfonamide
CID 26968411
5-fluoro-N-[3-(1-hydroxyethyl)phenyl]-2-methylbenzenesulfonamide
CID 43508629
4-bromo-N-(3-fluorophenyl)-3-methylbenzenesulfonamide
CID 7938634
4-fluoro-N-[3-(1-hydroxyethyl)phenyl]-2-methylbenzenesulfonamide
CID 43508631
methyl (2S)-2-[[3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoyl]amino]-3-hydroxypropanoate
CID 9275578
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide (CID 75096296) is N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2cccc(C(N)CO)c2)ccc1-c1ccc(F)cc1F.
What is the InChIKey of N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide?
The InChIKey is BWJQFSPJBDPMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-13-9-17(6-8-18(13)19-7-5-15(22)11-20(19)23)29(27,28)25-16-4-2-3-14(10-16)21(24)12-26/h2-11,21,25-26H,12,24H2,1H3.
What are the key properties of N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide?
N-[3-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide 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-(1-amino-2-hydroxyethyl)phenyl]-4-(2,4-difluorophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 75096296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).