2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C17H21ClN4O3S3 — CID 133219250

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)C(CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-5-9-26-17-21-20-16(27-17)19-15(23)14(6-2)22(28(4,24)25)12-8-7-11(3)13(18)10-12/h5,7-8,10,14H,1,6,9H2,2-4H3,(H,19,20,23)
InChIKeyWHMLCYHSCCDRTN-UHFFFAOYSA-N
MW461.03 g/mol
LogP3.96
Rot. Bonds9

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133219250) has the molecular formula C17H21ClN4O3S3 and a molecular weight of 461.03 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133219250
Molecular FormulaC17H21ClN4O3S3
Molecular Weight461.03 g/mol
Exact Mass460.05
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)C(CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C17H21ClN4O3S3/c1-5-9-26-17-21-20-16(27-17)19-15(23)14(6-2)22(28(4,24)25)12-8-7-11(3)13(18)10-12/h5,7-8,10,14H,1,6,9H2,2-4H3,(H,19,20,23)
InChIKeyWHMLCYHSCCDRTN-UHFFFAOYSA-N
XLogP3.96
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.03
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)butanamide
CID 132667077
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100563373
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100582895

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133219250) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)C(CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is WHMLCYHSCCDRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S3/c1-5-9-26-17-21-20-16(27-17)19-15(23)14(6-2)22(28(4,24)25)12-8-7-11(3)13(18)10-12/h5,7-8,10,14H,1,6,9H2,2-4H3,(H,19,20,23).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 461.03 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133219250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).