N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide

C22H30F2N2O4S — CID 58802730

IUPACN-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C22H30F2N2O4S/c1-3-4-8-31(28,29)26-21(12-17-9-18(23)13-19(24)10-17)22(27)15-25-14-16-6-5-7-20(11-16)30-2/h5-7,9-11,13,21-22,25-27H,3-4,8,12,14-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyOSWWKCIDTSSLSE-YADHBBJMSA-N
MW456.56 g/mol
LogP2.75
Rot. Bonds13

About N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide (PubChem CID 58802730) has the molecular formula C22H30F2N2O4S and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide
PubChem CID58802730
Molecular FormulaC22H30F2N2O4S
Molecular Weight456.56 g/mol
Exact Mass456.19
IUPAC NameN-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C22H30F2N2O4S/c1-3-4-8-31(28,29)26-21(12-17-9-18(23)13-19(24)10-17)22(27)15-25-14-16-6-5-7-20(11-16)30-2/h5-7,9-11,13,21-22,25-27H,3-4,8,12,14-15H2,1-2H3/t21-,22+/m1/s1
InChIKeyOSWWKCIDTSSLSE-YADHBBJMSA-N
XLogP2.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide?
The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide (CID 58802730) is N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide is CCCCS(=O)(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide?
The InChIKey is OSWWKCIDTSSLSE-YADHBBJMSA-N. The full InChI is InChI=1S/C22H30F2N2O4S/c1-3-4-8-31(28,29)26-21(12-17-9-18(23)13-19(24)10-17)22(27)15-25-14-16-6-5-7-20(11-16)30-2/h5-7,9-11,13,21-22,25-27H,3-4,8,12,14-15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide?
N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide has a molecular weight of 456.56 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]butane-1-sulfonamide is sourced from PubChem (CID 58802730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).