2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C16H20Cl2N4O3S3 — CID 133210380

IUPAC2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)C(C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C16H20Cl2N4O3S3/c1-9(2)8-26-16-21-20-15(27-16)19-14(23)10(3)22(28(4,24)25)13-6-11(17)5-12(18)7-13/h5-7,9-10H,8H2,1-4H3,(H,19,20,23)
InChIKeyOKQRZEDOCIFLMG-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.39
Rot. Bonds8

About 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133210380) has the molecular formula C16H20Cl2N4O3S3 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133210380
Molecular FormulaC16H20Cl2N4O3S3
Molecular Weight483.47 g/mol
Exact Mass482.01
IUPAC Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)CSc1nnc(NC(=O)C(C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C16H20Cl2N4O3S3/c1-9(2)8-26-16-21-20-15(27-16)19-14(23)10(3)22(28(4,24)25)13-6-11(17)5-12(18)7-13/h5-7,9-10H,8H2,1-4H3,(H,19,20,23)
InChIKeyOKQRZEDOCIFLMG-UHFFFAOYSA-N
XLogP4.39
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.39
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

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133184813
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100771895
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 133210380) is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is CC(C)CSc1nnc(NC(=O)C(C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is OKQRZEDOCIFLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O3S3/c1-9(2)8-26-16-21-20-15(27-16)19-14(23)10(3)22(28(4,24)25)13-6-11(17)5-12(18)7-13/h5-7,9-10H,8H2,1-4H3,(H,19,20,23).
What are the key properties of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 483.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133210380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).