(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

C25H27Br2NO5S — CID 122702342

IUPAC(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C25H27Br2NO5S/c1-17(25(29)23-13-8-20(26)14-24(23)27)34(30,31)28(15-18-4-9-21(32-2)10-5-18)16-19-6-11-22(33-3)12-7-19/h4-14,17,25,29H,15-16H2,1-3H3/t17-,25-/m0/s1
InChIKeyZQRYODDLDACGDH-GKVSMKOHSA-N
MW613.37 g/mol
LogP5.68
Rot. Bonds10

About (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (PubChem CID 122702342) has the molecular formula C25H27Br2NO5S and a molecular weight of 613.37 g/mol. Its IUPAC name is (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID122702342
Molecular FormulaC25H27Br2NO5S
Molecular Weight613.37 g/mol
Exact Mass611.00
IUPAC Name(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)cc2Br)cc1
InChIInChI=1S/C25H27Br2NO5S/c1-17(25(29)23-13-8-20(26)14-24(23)27)34(30,31)28(15-18-4-9-21(32-2)10-5-18)16-19-6-11-22(33-3)12-7-19/h4-14,17,25,29H,15-16H2,1-3H3/t17-,25-/m0/s1
InChIKeyZQRYODDLDACGDH-GKVSMKOHSA-N
XLogP5.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 122702192
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
(1S,2S)-1-(5-chloro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122701832
(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702089
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
3-amino-1-(2,4-dibromophenyl)-2-(4-methoxyphenyl)propan-1-ol
CID 107954980
1-(2,4-dibromophenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 22483194
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)-1-oxopropane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)-1-oxopropane-2-sulfonamide;(1R,2S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 157079638
methyl (2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-methylbutanoate
CID 145359334
(1R,2S)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1S,2S)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide;(1S,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 158260594

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 122702342) is (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](O)c2ccc(Br)cc2Br)cc1.
What is the InChIKey of (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is ZQRYODDLDACGDH-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H27Br2NO5S/c1-17(25(29)23-13-8-20(26)14-24(23)27)34(30,31)28(15-18-4-9-21(32-2)10-5-18)16-19-6-11-22(33-3)12-7-19/h4-14,17,25,29H,15-16H2,1-3H3/t17-,25-/m0/s1.
What are the key properties of (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide has a molecular weight of 613.37 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 122702342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).