(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

C15H17ClN4O3S3 — CID 100529228

IUPAC(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H17ClN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)12-4-3-9-20(12)26(22,23)11-7-5-10(16)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,17,18,21)/t12-/m1/s1
InChIKeyWBTCMRRYAKIPBU-GFCCVEGCSA-N
MW432.98 g/mol
LogP3.10
Rot. Bonds6

About (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide

(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 100529228) has the molecular formula C15H17ClN4O3S3 and a molecular weight of 432.98 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID100529228
Molecular FormulaC15H17ClN4O3S3
Molecular Weight432.98 g/mol
Exact Mass432.02
IUPAC Name(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C15H17ClN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)12-4-3-9-20(12)26(22,23)11-7-5-10(16)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,17,18,21)/t12-/m1/s1
InChIKeyWBTCMRRYAKIPBU-GFCCVEGCSA-N
XLogP3.10
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.10
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
1-(4-chlorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 133187684
(2S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 1468453
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
(2S)-1-(4-chlorophenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
CID 93046580
(2R)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 98421946
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
(2S)-1-(4-fluorophenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 41130374
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9441448
(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
1-(4-chlorophenyl)sulfonyl-N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3718398

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide (CID 100529228) is (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is WBTCMRRYAKIPBU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H17ClN4O3S3/c1-2-24-15-19-18-14(25-15)17-13(21)12-4-3-9-20(12)26(22,23)11-7-5-10(16)6-8-11/h5-8,12H,2-4,9H2,1H3,(H,17,18,21)/t12-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide?
(2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 100529228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).