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

C36H40N2O6S — CID 6687822

IUPACN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CN1CC[C@H](O)C1
InChIInChI=1S/C36H40N2O6S/c1-25-34(23-38-18-17-32(40)22-38)43-36(44-35(25)28-15-13-26(24-39)14-16-28)31-10-6-9-30(20-31)29-8-5-7-27(19-29)21-37-45(41,42)33-11-3-2-4-12-33/h2-16,19-20,25,32,34-37,39-40H,17-18,21-24H2,1H3/t25-,32+,34+,35?,36+/m1/s1
InChIKeyFFVCQPWJBHCOIK-VDEMRTLSSA-N
MW628.79 g/mol
LogP5.18
Rot. Bonds10

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

N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6687822) has the molecular formula C36H40N2O6S and a molecular weight of 628.79 g/mol. Its IUPAC name is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
PubChem CID6687822
Molecular FormulaC36H40N2O6S
Molecular Weight628.79 g/mol
Exact Mass628.26
IUPAC NameN-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
SMILESC[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CN1CC[C@H](O)C1
InChIInChI=1S/C36H40N2O6S/c1-25-34(23-38-18-17-32(40)22-38)43-36(44-35(25)28-15-13-26(24-39)14-16-28)31-10-6-9-30(20-31)29-8-5-7-27(19-29)21-37-45(41,42)33-11-3-2-4-12-33/h2-16,19-20,25,32,34-37,39-40H,17-18,21-24H2,1H3/t25-,32+,34+,35?,36+/m1/s1
InChIKeyFFVCQPWJBHCOIK-VDEMRTLSSA-N
XLogP5.18
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.79
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(morpholin-4-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6681965
N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680468
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 4282562
N-[[3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6699042
2,2,2-trichloro-N-[[3-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6682077
N-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3319208
N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6680798
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3606748
N-[[3-[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 3664570
N-[[3-[3-[(2R,4R,5S,6S)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 6689086
tert-butyl (2S)-1-[[(2R,4R,5S,6S)-2-[3-[3-(benzenesulfonamidomethyl)phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methyl]pyrrolidine-2-carboxylate
CID 6691385
2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 5075695

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6687822) is N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2cccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)c2)O[C@H]1CN1CC[C@H](O)C1.
What is the InChIKey of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is FFVCQPWJBHCOIK-VDEMRTLSSA-N. The full InChI is InChI=1S/C36H40N2O6S/c1-25-34(23-38-18-17-32(40)22-38)43-36(44-35(25)28-15-13-26(24-39)14-16-28)31-10-6-9-30(20-31)29-8-5-7-27(19-29)21-37-45(41,42)33-11-3-2-4-12-33/h2-16,19-20,25,32,34-37,39-40H,17-18,21-24H2,1H3/t25-,32+,34+,35?,36+/m1/s1.
What are the key properties of N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?
N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 628.79 g/mol, XLogP of 5.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6687822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).