3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole

C26H24ClN4O3S2- — CID 68772428

IUPAC3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESCc1ccc(C(=O)NCC(C)c2ccc(Cl)cc2)c(N(c2nsnc2Cc2ccccc2)S(=O)[O-])c1
InChIInChI=1S/C26H25ClN4O3S2/c1-17-8-13-22(26(32)28-16-18(2)20-9-11-21(27)12-10-20)24(14-17)31(36(33)34)25-23(29-35-30-25)15-19-6-4-3-5-7-19/h3-14,18H,15-16H2,1-2H3,(H,28,32)(H,33,34)/p-1
InChIKeyRKNKHAXUBWBEMX-UHFFFAOYSA-M
MW540.09 g/mol
LogP5.56
Rot. Bonds9

About 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 68772428) has the molecular formula C26H24ClN4O3S2- and a molecular weight of 540.09 g/mol. Its IUPAC name is 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID68772428
Molecular FormulaC26H24ClN4O3S2-
Molecular Weight540.09 g/mol
Exact Mass539.10
IUPAC Name3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESCc1ccc(C(=O)NCC(C)c2ccc(Cl)cc2)c(N(c2nsnc2Cc2ccccc2)S(=O)[O-])c1
InChIInChI=1S/C26H25ClN4O3S2/c1-17-8-13-22(26(32)28-16-18(2)20-9-11-21(27)12-10-20)24(14-17)31(36(33)34)25-23(29-35-30-25)15-19-6-4-3-5-7-19/h3-14,18H,15-16H2,1-2H3,(H,28,32)(H,33,34)/p-1
InChIKeyRKNKHAXUBWBEMX-UHFFFAOYSA-M
XLogP5.56
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
3-benzyl-4-[5-chloro-2-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68831130
3-benzyl-4-[2-(benzylcarbamoyl)-5-methyl-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91427525
3-benzyl-4-[5-bromo-2-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91444997
3-benzyl-4-[2-[[1-(benzylamino)-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]carbamoyl]-5-chloro-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68774334
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-(bromomethyl)-2-(2-phenylethylcarbamoyl)-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 91364123
3-[2-[[3-anilino-2-(3,4-dichlorophenyl)-3-oxopropyl]carbamoyl]-5-chloro-N-sulfinoanilino]-4-benzyl-1,2,5-thiadiazole
CID 91802548
3-benzyl-4-[5-chloro-2-[1-(2,4-dichlorophenyl)ethylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68829682
3-benzyl-4-[5-chloro-2-[(2,4-dichlorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68831703
3-benzyl-4-[5-bromo-2-(1-phenylethylcarbamoyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68832522
3-benzyl-4-[5-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinoanilino]-1,2,5-thiadiazole
CID 68836765

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 68772428) is 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole is Cc1ccc(C(=O)NCC(C)c2ccc(Cl)cc2)c(N(c2nsnc2Cc2ccccc2)S(=O)[O-])c1.
What is the InChIKey of 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is RKNKHAXUBWBEMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClN4O3S2/c1-17-8-13-22(26(32)28-16-18(2)20-9-11-21(27)12-10-20)24(14-17)31(36(33)34)25-23(29-35-30-25)15-19-6-4-3-5-7-19/h3-14,18H,15-16H2,1-2H3,(H,28,32)(H,33,34)/p-1.
What are the key properties of 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 540.09 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[2-[2-(4-chlorophenyl)propylcarbamoyl]-5-methyl-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 68772428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).