4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline

C24H28Cl2N4O2S2 — CID 10119624

IUPAC4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCCCc2nnc(C3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C24H28Cl2N4O2S2/c1-29(2)18-11-9-17(10-12-18)6-3-4-8-23-27-28-24(33-23)22-7-5-15-30(22)34(31,32)19-13-14-20(25)21(26)16-19/h9-14,16,22H,3-8,15H2,1-2H3
InChIKeyUTBJKGNQMYEKNY-UHFFFAOYSA-N
MW539.55 g/mol
LogP6.00
Rot. Bonds9

About 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline

4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline (PubChem CID 10119624) has the molecular formula C24H28Cl2N4O2S2 and a molecular weight of 539.55 g/mol. Its IUPAC name is 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline
PubChem CID10119624
Molecular FormulaC24H28Cl2N4O2S2
Molecular Weight539.55 g/mol
Exact Mass538.10
IUPAC Name4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CCCCc2nnc(C3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C24H28Cl2N4O2S2/c1-29(2)18-11-9-17(10-12-18)6-3-4-8-23-27-28-24(33-23)22-7-5-15-30(22)34(31,32)19-13-14-20(25)21(26)16-19/h9-14,16,22H,3-8,15H2,1-2H3
InChIKeyUTBJKGNQMYEKNY-UHFFFAOYSA-N
XLogP6.00
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline?
The IUPAC name of 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline (CID 10119624) is 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline is CN(C)c1ccc(CCCCc2nnc(C3CCCN3S(=O)(=O)c3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline?
The InChIKey is UTBJKGNQMYEKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2S2/c1-29(2)18-11-9-17(10-12-18)6-3-4-8-23-27-28-24(33-23)22-7-5-15-30(22)34(31,32)19-13-14-20(25)21(26)16-19/h9-14,16,22H,3-8,15H2,1-2H3.
What are the key properties of 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline?
4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline has a molecular weight of 539.55 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[1-(3,4-dichlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazol-2-yl]butyl]-N,N-dimethylaniline is sourced from PubChem (CID 10119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).