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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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethyl]triazol-4-yl]methyl]pentanamide
CID 24806145
methyl (2S)-6-[4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]triazol-1-yl]-2-(phenylmethoxycarbonylamino)hexanoate
CID 46220911
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methylphosphonic acid
CID 10641161
1-[2-azidoethyl(ethoxy)phosphoryl]oxy-4-nitrobenzene
CID 24806191
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
5-(dimethylamino)-N-(3-iodoprop-2-ynyl)naphthalene-1-sulfonamide
CID 170856983
5-(dimethylamino)-N-[4-[4-[1-(3-phenylpropyl)triazol-4-yl]phenyl]phenyl]naphthalene-1-sulfonamide
CID 51355968
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
5-(dimethylamino)-N-(2-ethylpyrazol-3-yl)naphthalene-1-sulfonamide
CID 74226130
N,N-dimethyl-5-[4-(4-nitrophenyl)piperazin-1-yl]sulfonylnaphthalen-1-amine
CID 3865863

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).