2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

C12H16N8O5S3 — CID 10718314

IUPAC2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H16N8O5S3/c1-20(10(13)14)6-9(21)16-7-2-4-8(5-3-7)28(24,25)19-11-17-18-12(26-11)27(15,22)23/h2-5H,6H2,1H3,(H3,13,14)(H,16,21)(H,17,19)(H2,15,22,23)
InChIKeyDACGDZLVWJQELB-UHFFFAOYSA-N
MW448.51 g/mol
LogP-1.25
Rot. Bonds7

About 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide

2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (PubChem CID 10718314) has the molecular formula C12H16N8O5S3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
PubChem CID10718314
Molecular FormulaC12H16N8O5S3
Molecular Weight448.51 g/mol
Exact Mass448.04
IUPAC Name2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H16N8O5S3/c1-20(10(13)14)6-9(21)16-7-2-4-8(5-3-7)28(24,25)19-11-17-18-12(26-11)27(15,22)23/h2-5H,6H2,1H3,(H3,13,14)(H,16,21)(H,17,19)(H2,15,22,23)
InChIKeyDACGDZLVWJQELB-UHFFFAOYSA-N
XLogP-1.25
TPSA214.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Acetamido-3-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11047521
N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 395815
5-(4-Acetamido-3-iodobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
CID 11103137
5-{4-[3-(2-Dimethylamino-ethyl)-thioureido]-benzenesulfonylamino}-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 11385765
5-{4-[3-(4-Methyl-piperazin-1-yl)-thioureido]-benzenesulfonylamino}-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 44395866
5-{4-[3-(2-Piperazin-1-yl-ethyl)-thioureido]-benzenesulfonylamino}-[1,3,4]thiadiazole-2-sulfonic acid amide
CID 44395919
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 4965392
2-Amino-N-[4-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-acetamide
CID 10524550
2-Methylamino-N-[4-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenyl]-acetamide
CID 10525380
2-Amino-N-{[4-(5-sulfamoyl-[1,3,4]thiadiazol-2-ylsulfamoyl)-phenylcarbamoyl]-methyl}-acetamide
CID 10718340
2-(N-Methyl-guanidino)-N-[4-(4-sulfamoyl-phenylsulfamoyl)-phenyl]-acetamide
CID 10765565
2-(methylamino)-N-[4-[(Z)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide
CID 22836851

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide (CID 10718314) is 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is [H]/N=C(\N)N(C)CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
The InChIKey is DACGDZLVWJQELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O5S3/c1-20(10(13)14)6-9(21)16-7-2-4-8(5-3-7)28(24,25)19-11-17-18-12(26-11)27(15,22)23/h2-5H,6H2,1H3,(H3,13,14)(H,16,21)(H,17,19)(H2,15,22,23).
What are the key properties of 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide?
2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide has a molecular weight of 448.51 g/mol, XLogP of -1.25, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-N-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 10718314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).