N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

C30H36N2O7S — CID 66648411

IUPACN-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@H](O)CNCC2CCc3cc4c(cc3C2)OCCO4)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O7S/c1-40(34,35)32-27-16-26(9-10-28(27)39-19-21-5-3-2-4-6-21)38-20-25(33)18-31-17-22-7-8-23-14-29-30(15-24(23)13-22)37-12-11-36-29/h2-6,9-10,14-16,22,25,31-33H,7-8,11-13,17-20H2,1H3/t22?,25-/m1/s1
InChIKeyMEWDLVLWGKFYDK-NRWPOFLRSA-N
MW568.69 g/mol
LogP3.54
Rot. Bonds12

About N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 66648411) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID66648411
Molecular FormulaC30H36N2O7S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC NameN-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@H](O)CNCC2CCc3cc4c(cc3C2)OCCO4)ccc1OCc1ccccc1
InChIInChI=1S/C30H36N2O7S/c1-40(34,35)32-27-16-26(9-10-28(27)39-19-21-5-3-2-4-6-21)38-20-25(33)18-31-17-22-7-8-23-14-29-30(15-24(23)13-22)37-12-11-36-29/h2-6,9-10,14-16,22,25,31-33H,7-8,11-13,17-20H2,1H3/t22?,25-/m1/s1
InChIKeyMEWDLVLWGKFYDK-NRWPOFLRSA-N
XLogP3.54
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (CID 66648411) is N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@H](O)CNCC2CCc3cc4c(cc3C2)OCCO4)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is MEWDLVLWGKFYDK-NRWPOFLRSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-40(34,35)32-27-16-26(9-10-28(27)39-19-21-5-3-2-4-6-21)38-20-25(33)18-31-17-22-7-8-23-14-29-30(15-24(23)13-22)37-12-11-36-29/h2-6,9-10,14-16,22,25,31-33H,7-8,11-13,17-20H2,1H3/t22?,25-/m1/s1.
What are the key properties of N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 568.69 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 66648411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).