N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide

C28H30Br2N12O6S2 — CID 144893839

About N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide

N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide (PubChem CID 144893839) has the molecular formula C28H30Br2N12O6S2 and a molecular weight of 854.57 g/mol. Its IUPAC name is N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide
• PubChem CID: 144893839
• Molecular Formula: C28H30Br2N12O6S2
• Molecular Weight: 854.57 g/mol
• Exact Mass: 852.02
• IUPAC Name: N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide
• SMILES: COc1ccc(CN(N)/N=C(\N)c2c(Br)ccnc2S(N)(=O)=O)cc1.COc1ccc(Cn2nnnc2-c2c(Br)ccnc2S(N)(=O)=O)cc1
• InChI: InChI=1S/C14H13BrN6O3S.C14H17BrN6O3S/c1-24-10-4-2-9(3-5-10)8-21-13(18-19-20-21)12-11(15)6-7-17-14(12)25(16,22)23;1-24-10-4-2-9(3-5-10)8-21(17)20-13(16)12-11(15)6-7-19-14(12)25(18,22)23/h2-7H,8H2,1H3,(H2,16,22,23);2-7H,8,17H2,1H3,(H2,16,20)(H2,18,22,23)
• InChIKey: MQCJDPIFTDUAHA-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 275.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide?

The IUPAC name of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide (CID 144893839) is N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide.

What is the SMILES notation for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide?

The canonical SMILES for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide is COc1ccc(CN(N)/N=C(\N)c2c(Br)ccnc2S(N)(=O)=O)cc1.COc1ccc(Cn2nnnc2-c2c(Br)ccnc2S(N)(=O)=O)cc1.

What is the InChIKey of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide?

The InChIKey is MQCJDPIFTDUAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN6O3S.C14H17BrN6O3S/c1-24-10-4-2-9(3-5-10)8-21-13(18-19-20-21)12-11(15)6-7-17-14(12)25(16,22)23;1-24-10-4-2-9(3-5-10)8-21(17)20-13(16)12-11(15)6-7-19-14(12)25(18,22)23/h2-7H,8H2,1H3,(H2,16,22,23);2-7H,8,17H2,1H3,(H2,16,20)(H2,18,22,23).

What are the key properties of N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide?

N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide has a molecular weight of 854.57 g/mol, XLogP of 1.70, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[amino-[(4-methoxyphenyl)methyl]amino]-4-bromo-2-sulfamoylpyridine-3-carboximidamide;4-bromo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 144893839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).