N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide

C30H30N4O7S — CID 155522869

IUPACN-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C30H30N4O7S/c1-21-12-14-25(15-13-21)42(37,38)31-16-24-17-34(33-32-24)18-26(35)27-28(39-19-22-8-4-2-5-9-22)29(30(36)41-27)40-20-23-10-6-3-7-11-23/h2-15,17,26-27,31,35H,16,18-20H2,1H3/t26-,27+/m0/s1
InChIKeyQEPPLAWJXFIBFA-RRPNLBNLSA-N
MW590.66 g/mol
LogP3.00
Rot. Bonds13

About N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide

N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 155522869) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID155522869
Molecular FormulaC30H30N4O7S
Molecular Weight590.66 g/mol
Exact Mass590.18
IUPAC NameN-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1
InChIInChI=1S/C30H30N4O7S/c1-21-12-14-25(15-13-21)42(37,38)31-16-24-17-34(33-32-24)18-26(35)27-28(39-19-22-8-4-2-5-9-22)29(30(36)41-27)40-20-23-10-6-3-7-11-23/h2-15,17,26-27,31,35H,16,18-20H2,1H3/t26-,27+/m0/s1
InChIKeyQEPPLAWJXFIBFA-RRPNLBNLSA-N
XLogP3.00
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(1S)-2-(4-butyltriazol-1-yl)-1-hydroxyethyl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 155541068
tert-butyl 4-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 155552313
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
CID 169172065
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
4-amino-N-[(1-pentyltriazol-4-yl)methyl]benzenesulfonamide
CID 46946688
4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 70906019
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129
(2R)-2-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-phenylmethoxy-2H-furan-5-one
CID 70356460
N-(4-methylphenyl)-4-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109060879
(2S,4S)-N-methyl-4-[4-[[(4-methylphenyl)sulfonylamino]methyl]triazol-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 154891495
4-methyl-N-(quinoxalin-2-ylmethyl)benzenesulfonamide
CID 110869626

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide (CID 155522869) is N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cn(C[C@H](O)[C@H]3OC(=O)C(OCc4ccccc4)=C3OCc3ccccc3)nn2)cc1.
What is the InChIKey of N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is QEPPLAWJXFIBFA-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-21-12-14-25(15-13-21)42(37,38)31-16-24-17-34(33-32-24)18-26(35)27-28(39-19-22-8-4-2-5-9-22)29(30(36)41-27)40-20-23-10-6-3-7-11-23/h2-15,17,26-27,31,35H,16,18-20H2,1H3/t26-,27+/m0/s1.
What are the key properties of N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide?
N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 590.66 g/mol, XLogP of 3.00, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155522869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).