(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide

C28H29N3O5S — CID 122702514

IUPAC(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)cc1
InChIInChI=1S/C28H29N3O5S/c1-20(28(36-4)27-14-9-23(16-29)15-24(27)17-30)37(32,33)31(18-21-5-10-25(34-2)11-6-21)19-22-7-12-26(35-3)13-8-22/h5-15,20,28H,18-19H2,1-4H3/t20-,28+/m1/s1
InChIKeyUDCSIXOTQOZESD-NGOKVRLYSA-N
MW519.62 g/mol
LogP4.56
Rot. Bonds11

About (1R,2R)-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 (PubChem CID 122702514) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID122702514
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC Name(1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)cc1
InChIInChI=1S/C28H29N3O5S/c1-20(28(36-4)27-14-9-23(16-29)15-24(27)17-30)37(32,33)31(18-21-5-10-25(34-2)11-6-21)19-22-7-12-26(35-3)13-8-22/h5-15,20,28H,18-19H2,1-4H3/t20-,28+/m1/s1
InChIKeyUDCSIXOTQOZESD-NGOKVRLYSA-N
XLogP4.56
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(1S,2S)-1-(2-cyano-4-fluorophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702409
1-(2,4-dicyanophenyl)-1-methoxypropane-2-sulfonamide
CID 134542367
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 134542446
(1R,2R)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 122702149
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702342
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
(1R,2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-(5-methoxypyrazin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
CID 122702254
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
4-[(1R,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile;4-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]benzene-1,3-dicarbonitrile
CID 159973319

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 122702514) is (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC)c2ccc(C#N)cc2C#N)cc1.
What is the InChIKey of (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is UDCSIXOTQOZESD-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-20(28(36-4)27-14-9-23(16-29)15-24(27)17-30)37(32,33)31(18-21-5-10-25(34-2)11-6-21)19-22-7-12-26(35-3)13-8-22/h5-15,20,28H,18-19H2,1-4H3/t20-,28+/m1/s1.
What are the key properties of (1R,2R)-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 has a molecular weight of 519.62 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2,4-dicyanophenyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 122702514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).