N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

C16H14BrClN4O2S2 — CID 172877117

IUPACN-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(Nc2ccc(Br)cc2)s1
InChIInChI=1S/C16H14BrClN4O2S2/c1-10(22-26(23,24)14-8-4-12(18)5-9-14)15-20-21-16(25-15)19-13-6-2-11(17)3-7-13/h2-10,22H,1H3,(H,19,21)
InChIKeyISOOLGZVBIAHBL-UHFFFAOYSA-N
MW473.81 g/mol
LogP4.74
Rot. Bonds6

About N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide

N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (PubChem CID 172877117) has the molecular formula C16H14BrClN4O2S2 and a molecular weight of 473.81 g/mol. Its IUPAC name is N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
PubChem CID172877117
Molecular FormulaC16H14BrClN4O2S2
Molecular Weight473.81 g/mol
Exact Mass471.94
IUPAC NameN-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(Nc2ccc(Br)cc2)s1
InChIInChI=1S/C16H14BrClN4O2S2/c1-10(22-26(23,24)14-8-4-12(18)5-9-14)15-20-21-16(25-15)19-13-6-2-11(17)3-7-13/h2-10,22H,1H3,(H,19,21)
InChIKeyISOOLGZVBIAHBL-UHFFFAOYSA-N
XLogP4.74
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.81
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide with MolForge

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Related Compounds

N-[5-[1-[(4-chlorophenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzenesulfonamide
CID 135391827
N-(4-bromophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 50740332
4-bromo-N-[1-(2,6-difluorophenyl)ethyl]benzenesulfonamide
CID 61067105
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
(2S)-2-[(4-bromophenyl)sulfonylamino]-N-(3-chloro-4-fluorophenyl)propanamide
CID 41168290
4-bromo-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844441
4-chloro-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 22200952
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 749784
4-(bromomethyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 107858568
4-chloro-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 697506
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide (CID 172877117) is N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)cc1)c1nnc(Nc2ccc(Br)cc2)s1.
What is the InChIKey of N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
The InChIKey is ISOOLGZVBIAHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN4O2S2/c1-10(22-26(23,24)14-8-4-12(18)5-9-14)15-20-21-16(25-15)19-13-6-2-11(17)3-7-13/h2-10,22H,1H3,(H,19,21).
What are the key properties of N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide?
N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide has a molecular weight of 473.81 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-bromoanilino)-1,3,4-thiadiazol-2-yl]ethyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 172877117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).