N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide

C24H34F2N2O4S — CID 54648973

IUPACN-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1
InChIKeyVKCFDPYGFDYBIC-XLNZFTOWSA-N
MW484.61 g/mol
LogP3.43
Rot. Bonds12

About N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 54648973) has the molecular formula C24H34F2N2O4S and a molecular weight of 484.61 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID54648973
Molecular FormulaC24H34F2N2O4S
Molecular Weight484.61 g/mol
Exact Mass484.22
IUPAC NameN-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
SMILESCO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1
InChIKeyVKCFDPYGFDYBIC-XLNZFTOWSA-N
XLogP3.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide (CID 54648973) is N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide is CO[C@H](CN(C)Cc1cc(F)ccc1F)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is VKCFDPYGFDYBIC-XLNZFTOWSA-N. The full InChI is InChI=1S/C24H34F2N2O4S/c1-17-6-9-22(10-7-17)33(30,31)28(19(3)16-29)13-18(2)24(32-5)15-27(4)14-20-12-21(25)8-11-23(20)26/h6-12,18-19,24,29H,13-16H2,1-5H3/t18-,19+,24+/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 484.61 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(2,5-difluorophenyl)methyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2R)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54648973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).