3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

C17H12Cl3N3O2S2 — CID 46701457

IUPAC3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C2(c3ccc(Cl)cc3)CC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O2S2/c18-11-3-1-10(2-4-11)17(7-8-17)15-21-22-16(26-15)23-27(24,25)12-5-6-13(19)14(20)9-12/h1-6,9H,7-8H2,(H,22,23)
InChIKeyWRGXBEDVVFCHIP-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.38
Rot. Bonds5

About 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide

3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (PubChem CID 46701457) has the molecular formula C17H12Cl3N3O2S2 and a molecular weight of 460.80 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
PubChem CID46701457
Molecular FormulaC17H12Cl3N3O2S2
Molecular Weight460.80 g/mol
Exact Mass458.94
IUPAC Name3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1nnc(C2(c3ccc(Cl)cc3)CC2)s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O2S2/c18-11-3-1-10(2-4-11)17(7-8-17)15-21-22-16(26-15)23-27(24,25)12-5-6-13(19)14(20)9-12/h1-6,9H,7-8H2,(H,22,23)
InChIKeyWRGXBEDVVFCHIP-UHFFFAOYSA-N
XLogP5.38
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[5-(1-phenylcyclopropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 119047604
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
3,4-dichloro-N-(5-chloro-2-pyridinyl)benzenesulfonamide
CID 74229116
1-(4-chlorophenyl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 43853268
N-[5-[1-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 135391827
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
3,4-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 68654278
3,4-dichloro-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 4693261
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
CID 10810971
3-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)benzenesulfonamide
CID 106000069
3,4-dichloro-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 113235700
4-[[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87145420

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide (CID 46701457) is 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is O=S(=O)(Nc1nnc(C2(c3ccc(Cl)cc3)CC2)s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
The InChIKey is WRGXBEDVVFCHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O2S2/c18-11-3-1-10(2-4-11)17(7-8-17)15-21-22-16(26-15)23-27(24,25)12-5-6-13(19)14(20)9-12/h1-6,9H,7-8H2,(H,22,23).
What are the key properties of 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide?
3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide has a molecular weight of 460.80 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[1-(4-chlorophenyl)cyclopropyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 46701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).