5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide

C25H29N6O7PS — CID 24805351

IUPAC5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide
SMILESCCOP(=O)(CCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N6O7PS/c1-4-37-39(34,38-21-13-11-20(12-14-21)31(32)33)16-15-30-18-19(27-28-30)17-26-40(35,36)25-10-6-7-22-23(25)8-5-9-24(22)29(2)3/h5-14,18,26H,4,15-17H2,1-3H3
InChIKeyQLSIWCQVMZXPDT-UHFFFAOYSA-N
MW588.58 g/mol
LogP4.19
Rot. Bonds13

About 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 24805351) has the molecular formula C25H29N6O7PS and a molecular weight of 588.58 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide
PubChem CID24805351
Molecular FormulaC25H29N6O7PS
Molecular Weight588.58 g/mol
Exact Mass588.16
IUPAC Name5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide
SMILESCCOP(=O)(CCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N6O7PS/c1-4-37-39(34,38-21-13-11-20(12-14-21)31(32)33)16-15-30-18-19(27-28-30)17-26-40(35,36)25-10-6-7-22-23(25)8-5-9-24(22)29(2)3/h5-14,18,26H,4,15-17H2,1-3H3
InChIKeyQLSIWCQVMZXPDT-UHFFFAOYSA-N
XLogP4.19
TPSA158.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide (CID 24805351) is 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide is CCOP(=O)(CCn1cc(CNS(=O)(=O)c2cccc3c(N(C)C)cccc23)nn1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide?
The InChIKey is QLSIWCQVMZXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N6O7PS/c1-4-37-39(34,38-21-13-11-20(12-14-21)31(32)33)16-15-30-18-19(27-28-30)17-26-40(35,36)25-10-6-7-22-23(25)8-5-9-24(22)29(2)3/h5-14,18,26H,4,15-17H2,1-3H3.
What are the key properties of 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 588.58 g/mol, XLogP of 4.19, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 24805351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).