N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide

C24H28N2O5S — CID 67809552

IUPACN-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
SMILESC[C@@H](Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCC(O)COc1ccc(O)cc1
InChIInChI=1S/C24H28N2O5S/c1-18(25-16-22(28)17-31-23-13-11-21(27)12-14-23)15-19-7-9-20(10-8-19)26-32(29,30)24-5-3-2-4-6-24/h2-14,18,22,25-28H,15-17H2,1H3/t18-,22?/m0/s1
InChIKeyDNVROWQPFFZNSV-HXBUSHRASA-N
MW456.56 g/mol
LogP3.15
Rot. Bonds11

About N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide

N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide (PubChem CID 67809552) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
PubChem CID67809552
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC NameN-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
SMILESC[C@@H](Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCC(O)COc1ccc(O)cc1
InChIInChI=1S/C24H28N2O5S/c1-18(25-16-22(28)17-31-23-13-11-21(27)12-14-23)15-19-7-9-20(10-8-19)26-32(29,30)24-5-3-2-4-6-24/h2-14,18,22,25-28H,15-17H2,1H3/t18-,22?/m0/s1
InChIKeyDNVROWQPFFZNSV-HXBUSHRASA-N
XLogP3.15
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
CID 19690919
hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
CID 67683856
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548644
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide (CID 67809552) is N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide is C[C@@H](Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NCC(O)COc1ccc(O)cc1.
What is the InChIKey of N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide?
The InChIKey is DNVROWQPFFZNSV-HXBUSHRASA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-18(25-16-22(28)17-31-23-13-11-21(27)12-14-23)15-19-7-9-20(10-8-19)26-32(29,30)24-5-3-2-4-6-24/h2-14,18,22,25-28H,15-17H2,1H3/t18-,22?/m0/s1.
What are the key properties of N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide?
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 3.15, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67809552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).