[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate

C22H33N4O8PS — CID 166935680

IUPAC[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
SMILESCCCC(CC(C)NC(=O)N(COP(=O)(O)O)S(=O)(=O)c1cnccc1Nc1cccc(C)c1)OC
InChIInChI=1S/C22H33N4O8PS/c1-5-7-19(33-4)13-17(3)24-22(27)26(15-34-35(28,29)30)36(31,32)21-14-23-11-10-20(21)25-18-9-6-8-16(2)12-18/h6,8-12,14,17,19H,5,7,13,15H2,1-4H3,(H,23,25)(H,24,27)(H2,28,29,30)
InChIKeyATPPPDKHZDVSMY-UHFFFAOYSA-N
MW544.57 g/mol
LogP3.49
Rot. Bonds13

About [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate

[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate (PubChem CID 166935680) has the molecular formula C22H33N4O8PS and a molecular weight of 544.57 g/mol. Its IUPAC name is [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
PubChem CID166935680
Molecular FormulaC22H33N4O8PS
Molecular Weight544.57 g/mol
Exact Mass544.18
IUPAC Name[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
SMILESCCCC(CC(C)NC(=O)N(COP(=O)(O)O)S(=O)(=O)c1cnccc1Nc1cccc(C)c1)OC
InChIInChI=1S/C22H33N4O8PS/c1-5-7-19(33-4)13-17(3)24-22(27)26(15-34-35(28,29)30)36(31,32)21-14-23-11-10-20(21)25-18-9-6-8-16(2)12-18/h6,8-12,14,17,19H,5,7,13,15H2,1-4H3,(H,23,25)(H,24,27)(H2,28,29,30)
InChIKeyATPPPDKHZDVSMY-UHFFFAOYSA-N
XLogP3.49
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tripotassium;trisodium;N,N-diethylethanamine;methane;tris([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl dihydrogen phosphate);bis([[4-(3-methylanilino)-3-pyridinyl]sulfonyl-(propan-2-ylcarbamoyl)amino]methyl phosphate);dihydroxide;trihydroiodide
CID 163861689
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
CID 74821404
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
4-(ethylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81235983
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
CID 172970621
ethyl N-[3-[(3-propan-2-yloxyphenyl)sulfamoyl]-4-pyridinyl]carbamate
CID 25046683
N-(4-methoxybutan-2-yl)-4-(propylamino)pyridine-3-sulfonamide
CID 64605132
N-(3-methylphenyl)-2-(pentan-2-ylamino)acetamide
CID 43179547

Frequently Asked Questions

What is the IUPAC name of [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate?
The IUPAC name of [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate (CID 166935680) is [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate.
What is the SMILES notation for [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate?
The canonical SMILES for [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate is CCCC(CC(C)NC(=O)N(COP(=O)(O)O)S(=O)(=O)c1cnccc1Nc1cccc(C)c1)OC.
What is the InChIKey of [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate?
The InChIKey is ATPPPDKHZDVSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N4O8PS/c1-5-7-19(33-4)13-17(3)24-22(27)26(15-34-35(28,29)30)36(31,32)21-14-23-11-10-20(21)25-18-9-6-8-16(2)12-18/h6,8-12,14,17,19H,5,7,13,15H2,1-4H3,(H,23,25)(H,24,27)(H2,28,29,30).
What are the key properties of [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate?
[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate has a molecular weight of 544.57 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate is sourced from PubChem (CID 166935680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).