4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide

C16H15N5O5S3 — CID 66553048

IUPAC4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26)
InChIKeyAIINAKYQKGXDFN-UHFFFAOYSA-N
MW453.53 g/mol
LogP0.99
Rot. Bonds6

About 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide

4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide (PubChem CID 66553048) has the molecular formula C16H15N5O5S3 and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide
PubChem CID66553048
Molecular FormulaC16H15N5O5S3
Molecular Weight453.53 g/mol
Exact Mass453.02
IUPAC Name4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26)
InChIKeyAIINAKYQKGXDFN-UHFFFAOYSA-N
XLogP0.99
TPSA188.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide (CID 66553048) is 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide?
The InChIKey is AIINAKYQKGXDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S3/c17-15-14(13(22)9-1-5-11(6-2-9)28(18,23)24)27-16(21-15)20-10-3-7-12(8-4-10)29(19,25)26/h1-8H,17H2,(H,20,21)(H2,18,23,24)(H2,19,25,26).
What are the key properties of 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide?
4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide has a molecular weight of 453.53 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(4-sulfamoylanilino)-1,3-thiazole-5-carbonyl]benzenesulfonamide is sourced from PubChem (CID 66553048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).