4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol

About 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol

4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol (PubChem CID 66884919) has the molecular formula C32H40N2O7S and a molecular weight of 596.75 g/mol. Its IUPAC name is 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol.

Molecular Properties

Compound Name	4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol
PubChem CID	66884919
Molecular Formula	C32H40N2O7S
Molecular Weight	596.75 g/mol
Exact Mass	596.26
IUPAC Name	4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CO)[C@@H]3c3ccc(O)cc3)cc21
InChI	InChI=1S/C32H40N2O7S/c1-23-4-11-28(12-5-23)42(37,38)34-19-26(21-35)32(25-7-9-27(36)10-8-25)31(20-34)41-22-24-6-13-30-29(18-24)33(15-17-40-30)14-3-16-39-2/h4-13,18,26,31-32,35-36H,3,14-17,19-22H2,1-2H3/t26-,31-,32-/m0/s1
InChIKey	ZOTVFESXVZEFNJ-MALMBIFMSA-N
XLogP	3.92
TPSA	108.77 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol?

The IUPAC name of 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol (CID 66884919) is 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol.

What is the SMILES notation for 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol?

The canonical SMILES for 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](CO)[C@@H]3c3ccc(O)cc3)cc21.

What is the InChIKey of 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol?

The InChIKey is ZOTVFESXVZEFNJ-MALMBIFMSA-N. The full InChI is InChI=1S/C32H40N2O7S/c1-23-4-11-28(12-5-23)42(37,38)34-19-26(21-35)32(25-7-9-27(36)10-8-25)31(20-34)41-22-24-6-13-30-29(18-24)33(15-17-40-30)14-3-16-39-2/h4-13,18,26,31-32,35-36H,3,14-17,19-22H2,1-2H3/t26-,31-,32-/m0/s1.

What are the key properties of 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol?

4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol has a molecular weight of 596.75 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,4R,5R)-3-(hydroxymethyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]phenol is sourced from PubChem (CID 66884919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).