2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

C16H19Cl2N5O3S2 — CID 100748234

IUPAC2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2N5O3S2/c17-11-4-5-12(13(18)10-11)14(24)20-15-21-22-16(27-15)28(25,26)19-6-3-9-23-7-1-2-8-23/h4-5,10,19H,1-3,6-9H2,(H,20,21,24)
InChIKeyDPDUFFRFWSUNAQ-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.86
Rot. Bonds8

About 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide

2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100748234) has the molecular formula C16H19Cl2N5O3S2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100748234
Molecular FormulaC16H19Cl2N5O3S2
Molecular Weight464.40 g/mol
Exact Mass463.03
IUPAC Name2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2N5O3S2/c17-11-4-5-12(13(18)10-11)14(24)20-15-21-22-16(27-15)28(25,26)19-6-3-9-23-7-1-2-8-23/h4-5,10,19H,1-3,6-9H2,(H,20,21,24)
InChIKeyDPDUFFRFWSUNAQ-UHFFFAOYSA-N
XLogP2.86
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100624419
N-[5-[3-(azepan-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
CID 100504727
2,4-dichloro-N-(5-piperidin-1-ylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100538861
2,4-dichloro-N-[5-(4-methylpiperazin-1-yl)sulfonyl-1,3,4-thiadiazol-2-yl]benzamide
CID 100761146
2,4-dichloro-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565713
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 133199546
2,4-dichloro-N-[5-[(3-chlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100598190
2,4-dichloro-N-[5-[(2,5-diethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100612471
N-[5-[(4-bromophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,4-dichlorobenzamide
CID 100579791
2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100734825
2,4-dichloro-N-[5-[[4-(pyridin-4-ylmethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100559714

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 100748234) is 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(S(=O)(=O)NCCCN2CCCC2)s1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DPDUFFRFWSUNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O3S2/c17-11-4-5-12(13(18)10-11)14(24)20-15-21-22-16(27-15)28(25,26)19-6-3-9-23-7-1-2-8-23/h4-5,10,19H,1-3,6-9H2,(H,20,21,24).
What are the key properties of 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide?
2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 464.40 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-(3-pyrrolidin-1-ylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100748234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).