3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile

C22H32N3O4PS — CID 71051413

IUPAC3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc(CCOP(OCCC#N)N(C(C)C)C(C)C)c2)cc1
InChIInChI=1S/C22H32N3O4PS/c1-18(2)25(19(3)4)30(28-15-6-13-23)29-16-12-21-11-14-24(17-21)31(26,27)22-9-7-20(5)8-10-22/h7-11,14,17-19H,6,12,15-16H2,1-5H3
InChIKeyLJGNLQDMXIVASE-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.87
Rot. Bonds12

About 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 71051413) has the molecular formula C22H32N3O4PS and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile
PubChem CID71051413
Molecular FormulaC22H32N3O4PS
Molecular Weight465.56 g/mol
Exact Mass465.19
IUPAC Name3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile
SMILESCc1ccc(S(=O)(=O)n2ccc(CCOP(OCCC#N)N(C(C)C)C(C)C)c2)cc1
InChIInChI=1S/C22H32N3O4PS/c1-18(2)25(19(3)4)30(28-15-6-13-23)29-16-12-21-11-14-24(17-21)31(26,27)22-9-7-20(5)8-10-22/h7-11,14,17-19H,6,12,15-16H2,1-5H3
InChIKeyLJGNLQDMXIVASE-UHFFFAOYSA-N
XLogP4.87
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile (CID 71051413) is 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile is Cc1ccc(S(=O)(=O)n2ccc(CCOP(OCCC#N)N(C(C)C)C(C)C)c2)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile?
The InChIKey is LJGNLQDMXIVASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N3O4PS/c1-18(2)25(19(3)4)30(28-15-6-13-23)29-16-12-21-11-14-24(17-21)31(26,27)22-9-7-20(5)8-10-22/h7-11,14,17-19H,6,12,15-16H2,1-5H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 465.56 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 71051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).