4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C37H33NO7S2 — CID 4295956

IUPAC4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2OC(c3cccc(NS(=O)(=O)c4ccccc4)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C37H33NO7S2/c39-23-25-14-16-27(17-15-25)35-34(26-8-3-1-4-9-26)33(24-46-31-20-18-28(19-21-31)36(40)41)44-37(45-35)29-10-7-11-30(22-29)38-47(42,43)32-12-5-2-6-13-32/h1-22,33-35,37-39H,23-24H2,(H,40,41)
InChIKeyBYDVFNCAXIJKJI-UHFFFAOYSA-N
MW667.81 g/mol
LogP7.41
Rot. Bonds11

About 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 4295956) has the molecular formula C37H33NO7S2 and a molecular weight of 667.81 g/mol. Its IUPAC name is 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
PubChem CID4295956
Molecular FormulaC37H33NO7S2
Molecular Weight667.81 g/mol
Exact Mass667.17
IUPAC Name4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(SCC2OC(c3cccc(NS(=O)(=O)c4ccccc4)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C37H33NO7S2/c39-23-25-14-16-27(17-15-25)35-34(26-8-3-1-4-9-26)33(24-46-31-20-18-28(19-21-31)36(40)41)44-37(45-35)29-10-7-11-30(22-29)38-47(42,43)32-12-5-2-6-13-32/h1-22,33-35,37-39H,23-24H2,(H,40,41)
InChIKeyBYDVFNCAXIJKJI-UHFFFAOYSA-N
XLogP7.41
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6680556
N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[methyl(prop-2-enyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 5188647
(2R)-N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-hydroxyphenyl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6681222
N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 3333888
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6705264
4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680630
4-[[(4S,5R,6R)-2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680620
4-[[2-[3-(3-carboxypropanoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4131449
N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 6681260
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 4996420
4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-(prop-2-enoxycarbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4201614
4-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[3-[(4-phenoxyphenyl)carbamoylamino]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6690504

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 4295956) is 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccc(SCC2OC(c3cccc(NS(=O)(=O)c4ccccc4)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
The InChIKey is BYDVFNCAXIJKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33NO7S2/c39-23-25-14-16-27(17-15-25)35-34(26-8-3-1-4-9-26)33(24-46-31-20-18-28(19-21-31)36(40)41)44-37(45-35)29-10-7-11-30(22-29)38-47(42,43)32-12-5-2-6-13-32/h1-22,33-35,37-39H,23-24H2,(H,40,41).
What are the key properties of 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?
4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 667.81 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(benzenesulfonamido)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 4295956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).