N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide

C22H25N3O5S — CID 11444328

IUPACN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2cc[n+]([O-])cc2)ccc1O
InChIInChI=1S/C22H25N3O5S/c1-31(29,30)24-20-14-18(7-8-21(20)26)22(27)15-23-19(13-16-5-3-2-4-6-16)17-9-11-25(28)12-10-17/h2-12,14,19,22-24,26-27H,13,15H2,1H3/t19?,22-/m0/s1
InChIKeyDSPORXKUBZJZMC-BPARTEKVSA-N
MW443.53 g/mol
LogP2.00
Rot. Bonds9

About N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide

N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 11444328) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID11444328
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2cc[n+]([O-])cc2)ccc1O
InChIInChI=1S/C22H25N3O5S/c1-31(29,30)24-20-14-18(7-8-21(20)26)22(27)15-23-19(13-16-5-3-2-4-6-16)17-9-11-25(28)12-10-17/h2-12,14,19,22-24,26-27H,13,15H2,1H3/t19?,22-/m0/s1
InChIKeyDSPORXKUBZJZMC-BPARTEKVSA-N
XLogP2.00
TPSA125.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(1R)-2-[[1-(4-fluorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 11238318
2-[4-[1-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]-N-methylacetamide
CID 19073123
N-[4-[1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 11319358
methyl 4-[2-[4-(difluoromethoxy)phenyl]-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]benzoate;2,2,2-trifluoroacetic acid
CID 11456574
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
N-[2-hydroxy-5-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-phenylethyl]amino]propyl]phenyl]methanesulfonamide
CID 22960390
N-[5-[2-[(1-benzylcyclopentyl)amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59789260
N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
CID 139699356
N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
CID 11181255
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
N-[(2-ethoxyphenyl)methyl]-2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11467047
N-[2-hydroxy-5-[1-hydroxy-2-[[(2S)-1-hydroxy-3-(4-naphthalen-1-yloxyphenyl)propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 90794885

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide (CID 11444328) is N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2cc[n+]([O-])cc2)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is DSPORXKUBZJZMC-BPARTEKVSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-31(29,30)24-20-14-18(7-8-21(20)26)22(27)15-23-19(13-16-5-3-2-4-6-16)17-9-11-25(28)12-10-17/h2-12,14,19,22-24,26-27H,13,15H2,1H3/t19?,22-/m0/s1.
What are the key properties of N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide?
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[1-(1-oxidopyridin-1-ium-4-yl)-2-phenylethyl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11444328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).