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

C19H19ClN8O4S2 — CID 20844965

IUPACN-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(/C(N)=N\c1nnc(COc2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H19ClN8O4S2/c1-11(29)24-13-4-8-15(9-5-13)34(30,31)28(17(21)22)18(23)25-19-27-26-16(33-19)10-32-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H3,21,22)(H,24,29)(H2,23,25,27)
InChIKeyWGXMKEPHNHZXRK-UHFFFAOYSA-N
MW523.00 g/mol
LogP2.26
Rot. Bonds7

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

N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide (PubChem CID 20844965) has the molecular formula C19H19ClN8O4S2 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide
PubChem CID20844965
Molecular FormulaC19H19ClN8O4S2
Molecular Weight523.00 g/mol
Exact Mass522.07
IUPAC NameN-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide
SMILES[H]/N=C(\N)N(/C(N)=N\c1nnc(COc2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C19H19ClN8O4S2/c1-11(29)24-13-4-8-15(9-5-13)34(30,31)28(17(21)22)18(23)25-19-27-26-16(33-19)10-32-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H3,21,22)(H,24,29)(H2,23,25,27)
InChIKeyWGXMKEPHNHZXRK-UHFFFAOYSA-N
XLogP2.26
TPSA189.74 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 52.26
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide (CID 20844965) is N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide is [H]/N=C(\N)N(/C(N)=N\c1nnc(COc2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide?
The InChIKey is WGXMKEPHNHZXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O4S2/c1-11(29)24-13-4-8-15(9-5-13)34(30,31)28(17(21)22)18(23)25-19-27-26-16(33-19)10-32-14-6-2-12(20)3-7-14/h2-9H,10H2,1H3,(H3,21,22)(H,24,29)(H2,23,25,27).
What are the key properties of N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide?
N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide has a molecular weight of 523.00 g/mol, XLogP of 2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[carbamimidoyl-[(Z)-N'-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamimidoyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 20844965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).