N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

C34H38N2O7S — CID 6686122

IUPACN-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN(C)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C34H38N2O7S/c1-23-32(21-36(2)20-31(39)26-8-7-11-29(38)19-26)42-34(43-33(23)25-16-14-24(22-37)15-17-25)27-9-6-10-28(18-27)35-44(40,41)30-12-4-3-5-13-30/h3-19,23,31-35,37-39H,20-22H2,1-2H3/t23-,31+,32+,33?,34+/m0/s1
InChIKeyQBCPEIGWHFUIML-QKLDWFCLSA-N
MW618.75 g/mol
LogP5.14
Rot. Bonds11

About N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide

N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (PubChem CID 6686122) has the molecular formula C34H38N2O7S and a molecular weight of 618.75 g/mol. Its IUPAC name is N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
PubChem CID6686122
Molecular FormulaC34H38N2O7S
Molecular Weight618.75 g/mol
Exact Mass618.24
IUPAC NameN-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
SMILESC[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN(C)C[C@@H](O)c1cccc(O)c1
InChIInChI=1S/C34H38N2O7S/c1-23-32(21-36(2)20-31(39)26-8-7-11-29(38)19-26)42-34(43-33(23)25-16-14-24(22-37)15-17-25)27-9-6-10-28(18-27)35-44(40,41)30-12-4-3-5-13-30/h3-19,23,31-35,37-39H,20-22H2,1-2H3/t23-,31+,32+,33?,34+/m0/s1
InChIKeyQBCPEIGWHFUIML-QKLDWFCLSA-N
XLogP5.14
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[[3-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 4170942
2,2,2-trichloro-N-[3-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6691865
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(prop-2-enyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680446
N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3509109
1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6706007
2-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6686131
N-[[3-[3-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 5098127
N-[[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3556354
1-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 3573278
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680556
2,2,2-trichloro-N-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6691888
N-[4-[(2R,4R,5S,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705462

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide (CID 6686122) is N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is C[C@@H]1C(c2ccc(CO)cc2)O[C@H](c2cccc(NS(=O)(=O)c3ccccc3)c2)O[C@@H]1CN(C)C[C@@H](O)c1cccc(O)c1.
What is the InChIKey of N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
The InChIKey is QBCPEIGWHFUIML-QKLDWFCLSA-N. The full InChI is InChI=1S/C34H38N2O7S/c1-23-32(21-36(2)20-31(39)26-8-7-11-29(38)19-26)42-34(43-33(23)25-16-14-24(22-37)15-17-25)27-9-6-10-28(18-27)35-44(40,41)30-12-4-3-5-13-30/h3-19,23,31-35,37-39H,20-22H2,1-2H3/t23-,31+,32+,33?,34+/m0/s1.
What are the key properties of N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide?
N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide has a molecular weight of 618.75 g/mol, XLogP of 5.14, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6686122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).