(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide

C22H27Cl2NO6S — CID 162453365

IUPAC(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide
SMILESCC(C)(c1ccc(OC[C@H](O)CCS(N)(=O)=O)cc1)c1cc(Cl)c(OC[C@H]2CO2)c(Cl)c1
InChIInChI=1S/C22H27Cl2NO6S/c1-22(2,15-9-19(23)21(20(24)10-15)31-13-18-12-30-18)14-3-5-17(6-4-14)29-11-16(26)7-8-32(25,27)28/h3-6,9-10,16,18,26H,7-8,11-13H2,1-2H3,(H2,25,27,28)/t16-,18-/m1/s1
InChIKeyBQXQBVHUTWWYMG-SJLPKXTDSA-N
MW504.43 g/mol
LogP3.52
Rot. Bonds11

About (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide

(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide (PubChem CID 162453365) has the molecular formula C22H27Cl2NO6S and a molecular weight of 504.43 g/mol. Its IUPAC name is (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide.

Molecular Properties

Compound Name(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide
PubChem CID162453365
Molecular FormulaC22H27Cl2NO6S
Molecular Weight504.43 g/mol
Exact Mass503.09
IUPAC Name(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide
SMILESCC(C)(c1ccc(OC[C@H](O)CCS(N)(=O)=O)cc1)c1cc(Cl)c(OC[C@H]2CO2)c(Cl)c1
InChIInChI=1S/C22H27Cl2NO6S/c1-22(2,15-9-19(23)21(20(24)10-15)31-13-18-12-30-18)14-3-5-17(6-4-14)29-11-16(26)7-8-32(25,27)28/h3-6,9-10,16,18,26H,7-8,11-13H2,1-2H3,(H2,25,27,28)/t16-,18-/m1/s1
InChIKeyBQXQBVHUTWWYMG-SJLPKXTDSA-N
XLogP3.52
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide?
The IUPAC name of (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide (CID 162453365) is (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide.
What is the SMILES notation for (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide?
The canonical SMILES for (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide is CC(C)(c1ccc(OC[C@H](O)CCS(N)(=O)=O)cc1)c1cc(Cl)c(OC[C@H]2CO2)c(Cl)c1.
What is the InChIKey of (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide?
The InChIKey is BQXQBVHUTWWYMG-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H27Cl2NO6S/c1-22(2,15-9-19(23)21(20(24)10-15)31-13-18-12-30-18)14-3-5-17(6-4-14)29-11-16(26)7-8-32(25,27)28/h3-6,9-10,16,18,26H,7-8,11-13H2,1-2H3,(H2,25,27,28)/t16-,18-/m1/s1.
What are the key properties of (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide?
(3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide has a molecular weight of 504.43 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-[2-[3,5-dichloro-4-[[(2R)-oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]-3-hydroxybutane-1-sulfonamide is sourced from PubChem (CID 162453365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).