2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide

C16H20N6O5S2 — CID 10765565

IUPAC2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N6O5S2/c1-22(16(17)18)10-15(23)20-11-2-8-14(9-3-11)29(26,27)21-12-4-6-13(7-5-12)28(19,24)25/h2-9,21H,10H2,1H3,(H3,17,18)(H,20,23)(H2,19,24,25)
InChIKeyQEKOHCUELKHCIM-UHFFFAOYSA-N
MW440.51 g/mol
LogP-0.10
Rot. Bonds7

About 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide

2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 10765565) has the molecular formula C16H20N6O5S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID10765565
Molecular FormulaC16H20N6O5S2
Molecular Weight440.51 g/mol
Exact Mass440.09
IUPAC Name2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H20N6O5S2/c1-22(16(17)18)10-15(23)20-11-2-8-14(9-3-11)29(26,27)21-12-4-6-13(7-5-12)28(19,24)25/h2-9,21H,10H2,1H3,(H3,17,18)(H,20,23)(H2,19,24,25)
InChIKeyQEKOHCUELKHCIM-UHFFFAOYSA-N
XLogP-0.10
TPSA188.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide (CID 10765565) is 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide is [H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is QEKOHCUELKHCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5S2/c1-22(16(17)18)10-15(23)20-11-2-8-14(9-3-11)29(26,27)21-12-4-6-13(7-5-12)28(19,24)25/h2-9,21H,10H2,1H3,(H3,17,18)(H,20,23)(H2,19,24,25).
What are the key properties of 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide?
2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 440.51 g/mol, XLogP of -0.10, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 10765565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).