5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C8H7ClIN5O4S3 — CID 10863970

IUPAC5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIInChI=1S/C8H7ClIN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKeyKSIKWQAAQUDISH-UHFFFAOYSA-N
MW495.73 g/mol
LogP0.83
Rot. Bonds4

About 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 10863970) has the molecular formula C8H7ClIN5O4S3 and a molecular weight of 495.73 g/mol. Its IUPAC name is 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID10863970
Molecular FormulaC8H7ClIN5O4S3
Molecular Weight495.73 g/mol
Exact Mass494.84
IUPAC Name5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I
InChIInChI=1S/C8H7ClIN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKeyKSIKWQAAQUDISH-UHFFFAOYSA-N
XLogP0.83
TPSA158.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.73
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 10863970) is 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Nc1c(Cl)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1I.
What is the InChIKey of 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is KSIKWQAAQUDISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClIN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17).
What are the key properties of 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 495.73 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-3-chloro-5-iodophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 10863970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).