N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide

C26H30F2N2O5S2 — CID 21086253

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H30F2N2O5S2/c1-3-18-5-4-6-19(11-18)16-29-17-26(31)25(14-20-12-21(27)15-22(28)13-20)30-37(34,35)24-9-7-23(8-10-24)36(2,32)33/h4-13,15,25-26,29-31H,3,14,16-17H2,1-2H3
InChIKeyQFSNTPWVHGUDAB-UHFFFAOYSA-N
MW552.67 g/mol
LogP2.97
Rot. Bonds12

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 21086253) has the molecular formula C26H30F2N2O5S2 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
PubChem CID21086253
Molecular FormulaC26H30F2N2O5S2
Molecular Weight552.67 g/mol
Exact Mass552.16
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H30F2N2O5S2/c1-3-18-5-4-6-19(11-18)16-29-17-26(31)25(14-20-12-21(27)15-22(28)13-20)30-37(34,35)24-9-7-23(8-10-24)36(2,32)33/h4-13,15,25-26,29-31H,3,14,16-17H2,1-2H3
InChIKeyQFSNTPWVHGUDAB-UHFFFAOYSA-N
XLogP2.97
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 58802562
5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 58802591
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 68608969
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methylsulfonylmethyl)cyclohexane-1-carboxamide
CID 57487427
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(furan-2-ylsulfonylamino)benzamide
CID 21086675
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide
CID 21086747
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 21086884
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 21085083
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-(methanesulfonamido)-1,3-oxazole-2-carboxamide
CID 69412536

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide (CID 21086253) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is QFSNTPWVHGUDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O5S2/c1-3-18-5-4-6-19(11-18)16-29-17-26(31)25(14-20-12-21(27)15-22(28)13-20)30-37(34,35)24-9-7-23(8-10-24)36(2,32)33/h4-13,15,25-26,29-31H,3,14,16-17H2,1-2H3.
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 552.67 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 21086253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).