6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C33H42N2O6S — CID 143300283

IUPAC6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CS(=O)(=O)Cc4ccccc4)CC3c3ccc(OC)cc3)cc21
InChIInChI=1S/C33H42N2O6S/c1-38-17-6-15-35-16-18-40-32-14-9-26(19-31(32)35)22-41-33-21-34-28(20-30(33)27-10-12-29(39-2)13-11-27)24-42(36,37)23-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33-34H,6,15-18,20-24H2,1-2H3/t28-,30?,33-/m0/s1
InChIKeyCBGMXXCYZMAQOY-HHKUWGAISA-N
MW594.77 g/mol
LogP4.58
Rot. Bonds13

About 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 143300283) has the molecular formula C33H42N2O6S and a molecular weight of 594.77 g/mol. Its IUPAC name is 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID143300283
Molecular FormulaC33H42N2O6S
Molecular Weight594.77 g/mol
Exact Mass594.28
IUPAC Name6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
SMILESCOCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CS(=O)(=O)Cc4ccccc4)CC3c3ccc(OC)cc3)cc21
InChIInChI=1S/C33H42N2O6S/c1-38-17-6-15-35-16-18-40-32-14-9-26(19-31(32)35)22-41-33-21-34-28(20-30(33)27-10-12-29(39-2)13-11-27)24-42(36,37)23-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33-34H,6,15-18,20-24H2,1-2H3/t28-,30?,33-/m0/s1
InChIKeyCBGMXXCYZMAQOY-HHKUWGAISA-N
XLogP4.58
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.77
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 143300283) is 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN[C@H](CS(=O)(=O)Cc4ccccc4)CC3c3ccc(OC)cc3)cc21.
What is the InChIKey of 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is CBGMXXCYZMAQOY-HHKUWGAISA-N. The full InChI is InChI=1S/C33H42N2O6S/c1-38-17-6-15-35-16-18-40-32-14-9-26(19-31(32)35)22-41-33-21-34-28(20-30(33)27-10-12-29(39-2)13-11-27)24-42(36,37)23-25-7-4-3-5-8-25/h3-5,7-14,19,28,30,33-34H,6,15-18,20-24H2,1-2H3/t28-,30?,33-/m0/s1.
What are the key properties of 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?
6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 594.77 g/mol, XLogP of 4.58, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,6S)-6-(benzylsulfonylmethyl)-4-(4-methoxyphenyl)piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 143300283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).