N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide

C29H35N2O4PS — CID 98389232

IUPACN-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide
SMILESCCN(CC)c1cccc(O[P@@](=NS(=O)(=O)c2ccc3ccccc3c2)(c2ccc(C)o2)C(C)(C)C)c1
InChIInChI=1S/C29H35N2O4PS/c1-7-31(8-2)25-14-11-15-26(21-25)35-36(29(4,5)6,28-19-16-22(3)34-28)30-37(32,33)27-18-17-23-12-9-10-13-24(23)20-27/h9-21H,7-8H2,1-6H3/t36-/m0/s1
InChIKeyYZSJEIDJUGAHIE-BHVANESWSA-N
MW538.65 g/mol
LogP7.60
Rot. Bonds8

About N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide

N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide (PubChem CID 98389232) has the molecular formula C29H35N2O4PS and a molecular weight of 538.65 g/mol. Its IUPAC name is N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide
PubChem CID98389232
Molecular FormulaC29H35N2O4PS
Molecular Weight538.65 g/mol
Exact Mass538.21
IUPAC NameN-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide
SMILESCCN(CC)c1cccc(O[P@@](=NS(=O)(=O)c2ccc3ccccc3c2)(c2ccc(C)o2)C(C)(C)C)c1
InChIInChI=1S/C29H35N2O4PS/c1-7-31(8-2)25-14-11-15-26(21-25)35-36(29(4,5)6,28-19-16-22(3)34-28)30-37(32,33)27-18-17-23-12-9-10-13-24(23)20-27/h9-21H,7-8H2,1-6H3/t36-/m0/s1
InChIKeyYZSJEIDJUGAHIE-BHVANESWSA-N
XLogP7.60
TPSA72.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide?
The IUPAC name of N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide (CID 98389232) is N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide?
The canonical SMILES for N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide is CCN(CC)c1cccc(O[P@@](=NS(=O)(=O)c2ccc3ccccc3c2)(c2ccc(C)o2)C(C)(C)C)c1.
What is the InChIKey of N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide?
The InChIKey is YZSJEIDJUGAHIE-BHVANESWSA-N. The full InChI is InChI=1S/C29H35N2O4PS/c1-7-31(8-2)25-14-11-15-26(21-25)35-36(29(4,5)6,28-19-16-22(3)34-28)30-37(32,33)27-18-17-23-12-9-10-13-24(23)20-27/h9-21H,7-8H2,1-6H3/t36-/m0/s1.
What are the key properties of N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide?
N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide has a molecular weight of 538.65 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-[3-(diethylamino)phenoxy]-(5-methylfuran-2-yl)-λ5-phosphanylidene]naphthalene-2-sulfonamide is sourced from PubChem (CID 98389232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).