1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C17H21ClN4O3S3 — CID 133187684

IUPAC1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-11(2)10-26-17-21-20-16(27-17)19-15(23)14-4-3-9-22(14)28(24,25)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20,23)
InChIKeyZNBFBPZANCLYJL-UHFFFAOYSA-N
MW461.03 g/mol
LogP3.73
Rot. Bonds7

About 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 133187684) has the molecular formula C17H21ClN4O3S3 and a molecular weight of 461.03 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID133187684
Molecular FormulaC17H21ClN4O3S3
Molecular Weight461.03 g/mol
Exact Mass460.05
IUPAC Name1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-11(2)10-26-17-21-20-16(27-17)19-15(23)14-4-3-9-22(14)28(24,25)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20,23)
InChIKeyZNBFBPZANCLYJL-UHFFFAOYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 100505999
(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 100529228
(2S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 1468453
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 93046580
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2R)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 98421946
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677788
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 133187684) is 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CC(C)CSc1nnc(NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZNBFBPZANCLYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S3/c1-11(2)10-26-17-21-20-16(27-17)19-15(23)14-4-3-9-22(14)28(24,25)13-7-5-12(18)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,19,20,23).
What are the key properties of 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 461.03 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 133187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).