N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

C25H20F3N3O4S3 — CID 77215460

IUPACN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C3NSC(=O)N3)cc2)sc2ccccc12
InChIInChI=1S/C25H20F3N3O4S3/c1-15-20-4-2-3-5-21(20)36-23(15)31(14-16-6-10-18(11-7-16)35-25(26,27)28)38(33,34)19-12-8-17(9-13-19)22-29-24(32)37-30-22/h2-13,22,30H,14H2,1H3,(H,29,32)
InChIKeyDHOZFGRBQDSTPS-UHFFFAOYSA-N
MW579.65 g/mol
LogP6.46
Rot. Bonds7

About N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide

N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (PubChem CID 77215460) has the molecular formula C25H20F3N3O4S3 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
PubChem CID77215460
Molecular FormulaC25H20F3N3O4S3
Molecular Weight579.65 g/mol
Exact Mass579.06
IUPAC NameN-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
SMILESCc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C3NSC(=O)N3)cc2)sc2ccccc12
InChIInChI=1S/C25H20F3N3O4S3/c1-15-20-4-2-3-5-21(20)36-23(15)31(14-16-6-10-18(11-7-16)35-25(26,27)28)38(33,34)19-12-8-17(9-13-19)22-29-24(32)37-30-22/h2-13,22,30H,14H2,1H3,(H,29,32)
InChIKeyDHOZFGRBQDSTPS-UHFFFAOYSA-N
XLogP6.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The IUPAC name of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide (CID 77215460) is N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is Cc1c(N(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccc(C3NSC(=O)N3)cc2)sc2ccccc12.
What is the InChIKey of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
The InChIKey is DHOZFGRBQDSTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S3/c1-15-20-4-2-3-5-21(20)36-23(15)31(14-16-6-10-18(11-7-16)35-25(26,27)28)38(33,34)19-12-8-17(9-13-19)22-29-24(32)37-30-22/h2-13,22,30H,14H2,1H3,(H,29,32).
What are the key properties of N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide?
N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide has a molecular weight of 579.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-benzothiophen-2-yl)-4-(5-oxo-1,2,4-thiadiazolidin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 77215460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).