4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide

C110H99N9O15S5 — CID 159526410

IUPAC4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide
SMILESCC(=O)Oc1ccc(-c2cnc(CS(=O)(=O)Cc3ccccc3)c(Cc3ccccc3)n2)cc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)N(c1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C32H29N3O5S2.C27H24N2O4S.C26H24N2O3S.C25H22N2O3S/c36-22-26-16-18-29(19-17-26)31-21-33-32(30(34-31)20-25-10-4-1-5-11-25)35(41(37,38)23-27-12-6-2-7-13-27)42(39,40)24-28-14-8-3-9-15-28;1-20(30)33-24-14-12-23(13-15-24)26-17-28-27(25(29-26)16-21-8-4-2-5-9-21)19-34(31,32)18-22-10-6-3-7-11-22;29-17-21-11-13-23(14-12-21)25-16-27-26(24(28-25)15-20-7-3-1-4-8-20)19-32(30,31)18-22-9-5-2-6-10-22;28-22-13-11-21(12-14-22)24-16-26-25(23(27-24)15-19-7-3-1-4-8-19)18-31(29,30)17-20-9-5-2-6-10-20/h1-19,21,36H,20,22-24H2;2-15,17H,16,18-19H2,1H3;1-14,16,29H,15,17-19H2;1-14,16,28H,15,17-18H2
InChIKeyMCKYTNJGIRDGPO-UHFFFAOYSA-N
MW1947.38 g/mol
LogP18.76
Rot. Bonds34

About 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide

4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide (PubChem CID 159526410) has the molecular formula C110H99N9O15S5 and a molecular weight of 1947.38 g/mol. Its IUPAC name is 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide
PubChem CID159526410
Molecular FormulaC110H99N9O15S5
Molecular Weight1947.38 g/mol
Exact Mass1945.59
IUPAC Name4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide
SMILESCC(=O)Oc1ccc(-c2cnc(CS(=O)(=O)Cc3ccccc3)c(Cc3ccccc3)n2)cc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)N(c1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C32H29N3O5S2.C27H24N2O4S.C26H24N2O3S.C25H22N2O3S/c36-22-26-16-18-29(19-17-26)31-21-33-32(30(34-31)20-25-10-4-1-5-11-25)35(41(37,38)23-27-12-6-2-7-13-27)42(39,40)24-28-14-8-3-9-15-28;1-20(30)33-24-14-12-23(13-15-24)26-17-28-27(25(29-26)16-21-8-4-2-5-9-21)19-34(31,32)18-22-10-6-3-7-11-22;29-17-21-11-13-23(14-12-21)25-16-27-26(24(28-25)15-20-7-3-1-4-8-20)19-32(30,31)18-22-9-5-2-6-10-22;28-22-13-11-21(12-14-22)24-16-26-25(23(27-24)15-19-7-3-1-4-8-19)18-31(29,30)17-20-9-5-2-6-10-20/h1-19,21,36H,20,22-24H2;2-15,17H,16,18-19H2,1H3;1-14,16,29H,15,17-19H2;1-14,16,28H,15,17-18H2
InChIKeyMCKYTNJGIRDGPO-UHFFFAOYSA-N
XLogP18.76
TPSA364.05 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds34
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001947.38
LogP ≤ 518.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide?
The IUPAC name of 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide (CID 159526410) is 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide.
What is the SMILES notation for 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide?
The canonical SMILES for 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide is CC(=O)Oc1ccc(-c2cnc(CS(=O)(=O)Cc3ccccc3)c(Cc3ccccc3)n2)cc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)Cc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O=S(=O)(Cc1ccccc1)N(c1ncc(-c2ccc(CO)cc2)nc1Cc1ccccc1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide?
The InChIKey is MCKYTNJGIRDGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S2.C27H24N2O4S.C26H24N2O3S.C25H22N2O3S/c36-22-26-16-18-29(19-17-26)31-21-33-32(30(34-31)20-25-10-4-1-5-11-25)35(41(37,38)23-27-12-6-2-7-13-27)42(39,40)24-28-14-8-3-9-15-28;1-20(30)33-24-14-12-23(13-15-24)26-17-28-27(25(29-26)16-21-8-4-2-5-9-21)19-34(31,32)18-22-10-6-3-7-11-22;29-17-21-11-13-23(14-12-21)25-16-27-26(24(28-25)15-20-7-3-1-4-8-20)19-32(30,31)18-22-9-5-2-6-10-22;28-22-13-11-21(12-14-22)24-16-26-25(23(27-24)15-19-7-3-1-4-8-19)18-31(29,30)17-20-9-5-2-6-10-20/h1-19,21,36H,20,22-24H2;2-15,17H,16,18-19H2,1H3;1-14,16,29H,15,17-19H2;1-14,16,28H,15,17-18H2.
What are the key properties of 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide?
4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide has a molecular weight of 1947.38 g/mol, XLogP of 18.76, 34 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenol;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl] acetate;[4-[6-benzyl-5-(benzylsulfonylmethyl)pyrazin-2-yl]phenyl]methanol;N-[3-benzyl-5-[4-(hydroxymethyl)phenyl]pyrazin-2-yl]-N-benzylsulfonyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 159526410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).