N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide

C23H32ClFN2O4S — CID 54649076

IUPACN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1
InChIKeyIVUAVXPBXQRVFC-IXFSTUDKSA-N
MW487.04 g/mol
LogP3.63
Rot. Bonds12

About N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide

N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 54649076) has the molecular formula C23H32ClFN2O4S and a molecular weight of 487.04 g/mol. Its IUPAC name is N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID54649076
Molecular FormulaC23H32ClFN2O4S
Molecular Weight487.04 g/mol
Exact Mass486.18
IUPAC NameN-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO
InChIInChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1
InChIKeyIVUAVXPBXQRVFC-IXFSTUDKSA-N
XLogP3.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide (CID 54649076) is N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide is CO[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN(Cc1ccccc1Cl)[C@H](C)CO.
What is the InChIKey of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is IVUAVXPBXQRVFC-IXFSTUDKSA-N. The full InChI is InChI=1S/C23H32ClFN2O4S/c1-17(13-27(18(2)16-28)14-19-7-5-6-8-22(19)24)23(31-4)15-26(3)32(29,30)21-11-9-20(25)10-12-21/h5-12,17-18,23,28H,13-16H2,1-4H3/t17-,18+,23-/m0/s1.
What are the key properties of N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 487.04 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-[(2-chlorophenyl)methyl-[(2R)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 54649076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).