3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea

C21H22Cl2N8O4S — CID 56611265

IUPAC3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea
SMILESCOc1nc(C)nc(N(C(N)=NC(=O)N(c2ccc(Cl)cc2)N(C)C)S(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H22Cl2N8O4S/c1-13-25-19(28-20(26-13)35-4)31(36(33,34)17-8-6-5-7-16(17)23)18(24)27-21(32)30(29(2)3)15-11-9-14(22)10-12-15/h5-12H,1-4H3,(H2,24,27,32)
InChIKeyAUIVGOWCCFTCKD-UHFFFAOYSA-N
MW553.43 g/mol
LogP3.11
Rot. Bonds6

About 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea

3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea (PubChem CID 56611265) has the molecular formula C21H22Cl2N8O4S and a molecular weight of 553.43 g/mol. Its IUPAC name is 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea.

Molecular Properties

Compound Name3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea
PubChem CID56611265
Molecular FormulaC21H22Cl2N8O4S
Molecular Weight553.43 g/mol
Exact Mass552.09
IUPAC Name3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea
SMILESCOc1nc(C)nc(N(C(N)=NC(=O)N(c2ccc(Cl)cc2)N(C)C)S(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C21H22Cl2N8O4S/c1-13-25-19(28-20(26-13)35-4)31(36(33,34)17-8-6-5-7-16(17)23)18(24)27-21(32)30(29(2)3)15-11-9-14(22)10-12-15/h5-12H,1-4H3,(H2,24,27,32)
InChIKeyAUIVGOWCCFTCKD-UHFFFAOYSA-N
XLogP3.11
TPSA147.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea?
The IUPAC name of 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea (CID 56611265) is 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea.
What is the SMILES notation for 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea?
The canonical SMILES for 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea is COc1nc(C)nc(N(C(N)=NC(=O)N(c2ccc(Cl)cc2)N(C)C)S(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea?
The InChIKey is AUIVGOWCCFTCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N8O4S/c1-13-25-19(28-20(26-13)35-4)31(36(33,34)17-8-6-5-7-16(17)23)18(24)27-21(32)30(29(2)3)15-11-9-14(22)10-12-15/h5-12H,1-4H3,(H2,24,27,32).
What are the key properties of 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea?
3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea has a molecular weight of 553.43 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[(2-chlorophenyl)sulfonyl-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]methylidene]-1-(4-chlorophenyl)-1-(dimethylamino)urea is sourced from PubChem (CID 56611265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).