1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine

C19H18Br2N6O7S2 — CID 57271323

IUPAC1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine
SMILESCOc1nc(NC(=NS(=O)(=O)c2ccccc2Br)N(OC)S(=O)(=O)c2ccccc2Br)nc(OC)n1
InChIInChI=1S/C19H18Br2N6O7S2/c1-32-18-23-16(24-19(25-18)33-2)22-17(26-35(28,29)14-10-6-4-8-12(14)20)27(34-3)36(30,31)15-11-7-5-9-13(15)21/h4-11H,1-3H3,(H,22,23,24,25,26)
InChIKeyFSPBSMPIDICTSP-UHFFFAOYSA-N
MW666.33 g/mol
LogP2.82
Rot. Bonds8

About 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine

1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine (PubChem CID 57271323) has the molecular formula C19H18Br2N6O7S2 and a molecular weight of 666.33 g/mol. Its IUPAC name is 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine.

Molecular Properties

Compound Name1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine
PubChem CID57271323
Molecular FormulaC19H18Br2N6O7S2
Molecular Weight666.33 g/mol
Exact Mass663.90
IUPAC Name1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine
SMILESCOc1nc(NC(=NS(=O)(=O)c2ccccc2Br)N(OC)S(=O)(=O)c2ccccc2Br)nc(OC)n1
InChIInChI=1S/C19H18Br2N6O7S2/c1-32-18-23-16(24-19(25-18)33-2)22-17(26-35(28,29)14-10-6-4-8-12(14)20)27(34-3)36(30,31)15-11-7-5-9-13(15)21/h4-11H,1-3H3,(H,22,23,24,25,26)
InChIKeyFSPBSMPIDICTSP-UHFFFAOYSA-N
XLogP2.82
TPSA162.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine?
The IUPAC name of 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine (CID 57271323) is 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine.
What is the SMILES notation for 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine?
The canonical SMILES for 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine is COc1nc(NC(=NS(=O)(=O)c2ccccc2Br)N(OC)S(=O)(=O)c2ccccc2Br)nc(OC)n1.
What is the InChIKey of 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine?
The InChIKey is FSPBSMPIDICTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Br2N6O7S2/c1-32-18-23-16(24-19(25-18)33-2)22-17(26-35(28,29)14-10-6-4-8-12(14)20)27(34-3)36(30,31)15-11-7-5-9-13(15)21/h4-11H,1-3H3,(H,22,23,24,25,26).
What are the key properties of 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine?
1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine has a molecular weight of 666.33 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2-bromophenyl)sulfonyl]-3-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1-methoxyguanidine is sourced from PubChem (CID 57271323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).