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

C35H38N2O6S — CID 3606748

IUPACN-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C2OC(CN3CCC(O)C3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C35H38N2O6S/c38-24-26-13-15-28(16-14-26)34-33(27-7-3-1-4-8-27)32(23-37-20-19-30(39)22-37)42-35(43-34)29-17-11-25(12-18-29)21-36-44(40,41)31-9-5-2-6-10-31/h1-18,30,32-36,38-39H,19-24H2
InChIKeyQBWUVEBGYZONGR-UHFFFAOYSA-N
MW614.76 g/mol
LogP4.66
Rot. Bonds10

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

N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (PubChem CID 3606748) has the molecular formula C35H38N2O6S and a molecular weight of 614.76 g/mol. Its IUPAC name is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
PubChem CID3606748
Molecular FormulaC35H38N2O6S
Molecular Weight614.76 g/mol
Exact Mass614.25
IUPAC NameN-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(C2OC(CN3CCC(O)C3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C35H38N2O6S/c38-24-26-13-15-28(16-14-26)34-33(27-7-3-1-4-8-27)32(23-37-20-19-30(39)22-37)42-35(43-34)29-17-11-25(12-18-29)21-36-44(40,41)31-9-5-2-6-10-31/h1-18,30,32-36,38-39H,19-24H2
InChIKeyQBWUVEBGYZONGR-UHFFFAOYSA-N
XLogP4.66
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.76
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[[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
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
(2R)-N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6681134
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
N-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
CID 4230182
N-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6682017
2-[[(4S,5S,6R)-2-[4-(benzenesulfonamidomethyl)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 6680963
N-[[4-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]quinoline-8-sulfonamide
CID 6681098
4-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methylamino]-4-oxobutanoic acid
CID 6687760
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 5071711
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 6688787

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide (CID 3606748) is N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(C2OC(CN3CCC(O)C3)C(c3ccccc3)C(c3ccc(CO)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
The InChIKey is QBWUVEBGYZONGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6S/c38-24-26-13-15-28(16-14-26)34-33(27-7-3-1-4-8-27)32(23-37-20-19-30(39)22-37)42-35(43-34)29-17-11-25(12-18-29)21-36-44(40,41)31-9-5-2-6-10-31/h1-18,30,32-36,38-39H,19-24H2.
What are the key properties of N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide?
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide has a molecular weight of 614.76 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-[(3-hydroxypyrrolidin-1-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 3606748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).