calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide

C16H18CaN4O3S — CID 74821404

IUPACcalcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
SMILESCc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)[N-]C(C)C)c1.[Ca+2]
InChIInChI=1S/C16H19N4O3S.Ca/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;/h4-11H,1-3H3,(H2-,17,18,19,20,21);/q-1;+2/p-1
InChIKeyKGJAVHAHYMUZSY-UHFFFAOYSA-M
MW386.49 g/mol
LogP3.72
Rot. Bonds5

About calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide

calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide (PubChem CID 74821404) has the molecular formula C16H18CaN4O3S and a molecular weight of 386.49 g/mol. Its IUPAC name is calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide.

Molecular Properties

Compound Namecalcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
PubChem CID74821404
Molecular FormulaC16H18CaN4O3S
Molecular Weight386.49 g/mol
Exact Mass386.07
IUPAC Namecalcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
SMILESCc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)[N-]C(C)C)c1.[Ca+2]
InChIInChI=1S/C16H19N4O3S.Ca/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;/h4-11H,1-3H3,(H2-,17,18,19,20,21);/q-1;+2/p-1
InChIKeyKGJAVHAHYMUZSY-UHFFFAOYSA-M
XLogP3.72
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
4-(3-methylanilino)pyridine-3-carboxamide
CID 69304920
[4-methoxyheptan-2-ylcarbamoyl-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]amino]methyl dihydrogen phosphate
CID 166935680
4-(ethylamino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 81235983
N-(3-methylphenyl)-3-pyridin-3-ylprop-2-enamide
CID 71899114
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
ethyl N-[[4-[3-(trifluoromethyl)anilino]-3-pyridinyl]sulfonyl]carbamate
CID 1214468
2-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259140
ethyl N-[3-[(3-propan-2-yloxyphenyl)sulfamoyl]-4-pyridinyl]carbamate
CID 25046683

Frequently Asked Questions

What is the IUPAC name of calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide?
The IUPAC name of calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide (CID 74821404) is calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide.
What is the SMILES notation for calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide?
The canonical SMILES for calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide is Cc1cccc(Nc2ccncc2S(=O)(=O)[N-]C(=O)[N-]C(C)C)c1.[Ca+2].
What is the InChIKey of calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide?
The InChIKey is KGJAVHAHYMUZSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N4O3S.Ca/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13;/h4-11H,1-3H3,(H2-,17,18,19,20,21);/q-1;+2/p-1.
What are the key properties of calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide?
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide has a molecular weight of 386.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide is sourced from PubChem (CID 74821404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).