1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea

C16H20N4O4S — CID 23656876

IUPAC1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
SMILESCc1cc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)ccc1O
InChIInChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)
InChIKeyBJCCDWZGWOVSPR-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.24
Rot. Bonds5

About 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea

1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea (PubChem CID 23656876) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
PubChem CID23656876
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea
SMILESCc1cc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)ccc1O
InChIInChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22)
InChIKeyBJCCDWZGWOVSPR-UHFFFAOYSA-N
XLogP2.24
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea (CID 23656876) is 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea is Cc1cc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)ccc1O.
What is the InChIKey of 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea?
The InChIKey is BJCCDWZGWOVSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-10(2)18-16(22)20-25(23,24)15-9-17-7-6-13(15)19-12-4-5-14(21)11(3)8-12/h4-10,21H,1-3H3,(H,17,19)(H2,18,20,22).
What are the key properties of 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea?
1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea has a molecular weight of 364.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-hydroxy-3-methylanilino)-3-pyridinyl]sulfonyl]-3-propan-2-ylurea is sourced from PubChem (CID 23656876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).