3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide

C14H10Cl4N6O4S3 — CID 10530975

IUPAC3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)c(Nc2nnc(Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)s2)c(Cl)c1
InChIInChI=1S/C14H10Cl4N6O4S3/c15-7-1-5(30(19,25)26)2-8(16)11(7)21-13-23-24-14(29-13)22-12-9(17)3-6(4-10(12)18)31(20,27)28/h1-4H,(H,21,23)(H,22,24)(H2,19,25,26)(H2,20,27,28)
InChIKeyPCWPSCPIEIHKTQ-UHFFFAOYSA-N
MW564.29 g/mol
LogP3.93
Rot. Bonds6

About 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide

3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide (PubChem CID 10530975) has the molecular formula C14H10Cl4N6O4S3 and a molecular weight of 564.29 g/mol. Its IUPAC name is 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide
PubChem CID10530975
Molecular FormulaC14H10Cl4N6O4S3
Molecular Weight564.29 g/mol
Exact Mass561.87
IUPAC Name3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Cl)c(Nc2nnc(Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)s2)c(Cl)c1
InChIInChI=1S/C14H10Cl4N6O4S3/c15-7-1-5(30(19,25)26)2-8(16)11(7)21-13-23-24-14(29-13)22-12-9(17)3-6(4-10(12)18)31(20,27)28/h1-4H,(H,21,23)(H,22,24)(H2,19,25,26)(H2,20,27,28)
InChIKeyPCWPSCPIEIHKTQ-UHFFFAOYSA-N
XLogP3.93
TPSA170.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.29
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

3,5-dichloro-4-(sulfamoylamino)benzenesulfonamide
CID 115580042
3,5-dichloro-4-(methanesulfonamido)benzenesulfonamide
CID 43134231
3,4-dibromo-5-chlorobenzenesulfonamide
CID 171008956
2,6-dichloro-1-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzene-1,4-diamine
CID 19932779
N-(2,6-dichloro-4-sulfamoylphenyl)cyclopentanecarboxamide
CID 43246828
3,5-dichloro-4-(ethylsulfamoylamino)benzenesulfonamide
CID 114812536
N-(2,6-dichloro-4-sulfamoylphenyl)pyrimidine-5-carboxamide
CID 102922062
N-(2,6-dichloro-4-sulfamoylphenyl)-3-methylbut-2-enamide
CID 61128272
N-(2,6-dichloro-4-sulfamoylphenyl)-3,3,3-trifluoropropanamide
CID 43246826
methyl N-[(2,6-dichloro-4-sulfamoylphenyl)sulfamoyl]carbamate
CID 114466073
N-(2-chloro-6-methyl-4-sulfamoylphenyl)cyclobutanecarboxamide
CID 66255370
3-chloro-2-methyl-5-sulfamoylbenzamide
CID 107100898

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide (CID 10530975) is 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cc(Cl)c(Nc2nnc(Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)s2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide?
The InChIKey is PCWPSCPIEIHKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl4N6O4S3/c15-7-1-5(30(19,25)26)2-8(16)11(7)21-13-23-24-14(29-13)22-12-9(17)3-6(4-10(12)18)31(20,27)28/h1-4H,(H,21,23)(H,22,24)(H2,19,25,26)(H2,20,27,28).
What are the key properties of 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide?
3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide has a molecular weight of 564.29 g/mol, XLogP of 3.93, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[[5-(2,6-dichloro-4-sulfamoylanilino)-1,3,4-thiadiazol-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10530975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).