1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride

C18H25ClN4O4S — CID 172970621

IUPAC1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
SMILESCOC[n+]1ccc(Nc2cccc(C)c2)c(S(=O)(=O)NC(=O)NC(C)C)c1.[Cl-]
InChIInChI=1S/C18H24N4O4S.ClH/c1-13(2)19-18(23)21-27(24,25)17-11-22(12-26-4)9-8-16(17)20-15-7-5-6-14(3)10-15;/h5-11,13H,12H2,1-4H3,(H2,19,21,23);1H
InChIKeyXERDSCKKVTWEBR-UHFFFAOYSA-N
MW428.94 g/mol
LogP-0.97
Rot. Bonds7

About 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride

1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride (PubChem CID 172970621) has the molecular formula C18H25ClN4O4S and a molecular weight of 428.94 g/mol. Its IUPAC name is 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride.

Molecular Properties

Compound Name1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
PubChem CID172970621
Molecular FormulaC18H25ClN4O4S
Molecular Weight428.94 g/mol
Exact Mass428.13
IUPAC Name1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride
SMILESCOC[n+]1ccc(Nc2cccc(C)c2)c(S(=O)(=O)NC(=O)NC(C)C)c1.[Cl-]
InChIInChI=1S/C18H24N4O4S.ClH/c1-13(2)19-18(23)21-27(24,25)17-11-22(12-26-4)9-8-16(17)20-15-7-5-6-14(3)10-15;/h5-11,13H,12H2,1-4H3,(H2,19,21,23);1H
InChIKeyXERDSCKKVTWEBR-UHFFFAOYSA-N
XLogP-0.97
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

lithium;hydride;1-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea;hydrate
CID 173249221
1-[[1-methyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonylmethyl]-3-propan-2-ylurea
CID 91110800
[[4-(3-methylanilino)-3-pyridinyl]-oxo-(propan-2-ylcarbamoylamino)-λ6-sulfanylidene]oxidanium
CID 163731126
1-benzhydryl-3-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]urea
CID 12655483
1-[[1-benzyl-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfamoyl]-N-propan-2-ylformamide
CID 87081203
1-[[4-(3-chloro-4-hydroxyanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
CID 172970649
N-[[4-(3-methylanilino)-3-pyridinyl]sulfonyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 129252573
1-[5-cyano-2-(3-methylphenoxy)phenyl]sulfonyl-3-propan-2-ylurea
CID 71740180
N'-(1-methoxypropan-2-yl)-N-(3-methylphenyl)oxamide
CID 44996313
1-[[2-amino-4-(3-methylphenyl)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
CID 174993222
1-[(4-methyl-3-pyridinyl)sulfonyl]-3-propan-2-ylurea
CID 91248865
calcium [4-(3-methylanilino)-3-pyridinyl]sulfonyl-propan-2-ylazanidylcarbonylazanide
CID 74821404

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride?
The IUPAC name of 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride (CID 172970621) is 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride.
What is the SMILES notation for 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride?
The canonical SMILES for 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride is COC[n+]1ccc(Nc2cccc(C)c2)c(S(=O)(=O)NC(=O)NC(C)C)c1.[Cl-].
What is the InChIKey of 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride?
The InChIKey is XERDSCKKVTWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S.ClH/c1-13(2)19-18(23)21-27(24,25)17-11-22(12-26-4)9-8-16(17)20-15-7-5-6-14(3)10-15;/h5-11,13H,12H2,1-4H3,(H2,19,21,23);1H.
What are the key properties of 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride?
1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride has a molecular weight of 428.94 g/mol, XLogP of -0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methoxymethyl)-4-(3-methylanilino)pyridin-1-ium-3-yl]sulfonyl-3-propan-2-ylurea chloride is sourced from PubChem (CID 172970621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).