3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

C22H14Cl3N4O3S2- — CID 91214921

IUPAC3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C22H15Cl3N4O3S2/c23-14-6-9-20(16(11-14)22(30)26-15-7-8-17(24)18(25)12-15)29(34(31)32)21-19(27-33-28-21)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,26,30)(H,31,32)/p-1
InChIKeyPOAGYDOUTAYTHT-UHFFFAOYSA-M
MW552.87 g/mol
LogP6.27
Rot. Bonds7

About 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole

3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (PubChem CID 91214921) has the molecular formula C22H14Cl3N4O3S2- and a molecular weight of 552.87 g/mol. Its IUPAC name is 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
PubChem CID91214921
Molecular FormulaC22H14Cl3N4O3S2-
Molecular Weight552.87 g/mol
Exact Mass550.96
IUPAC Name3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-]
InChIInChI=1S/C22H15Cl3N4O3S2/c23-14-6-9-20(16(11-14)22(30)26-15-7-8-17(24)18(25)12-15)29(34(31)32)21-19(27-33-28-21)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,26,30)(H,31,32)/p-1
InChIKeyPOAGYDOUTAYTHT-UHFFFAOYSA-M
XLogP6.27
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.87
LogP ≤ 56.27
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-(2-carboxy-4-chloro-N-sulfinatoanilino)-1,2,5-thiadiazole
CID 68770228
3-benzyl-4-[4-chloro-2-[(2,4-difluorophenyl)methylcarbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68830996
3-benzyl-4-[5-chloro-2-[(2-hydroxy-1-phenylethyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole
CID 68833391
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-[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-[(3-methoxycarbonylnaphthalen-2-yl)-sulfinoamino]-1,2,5-thiadiazole
CID 68831854
3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
CID 91583924
2-[(3,4-dichlorophenyl)carbamoyl]benzoate
CID 5106258
[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 44574169
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,5-dichlorobenzamide
CID 26899296
2,5-dichloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 690469
N-[3-(bromomethyl)phenyl]-2,5-dichlorobenzamide
CID 114307198

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The IUPAC name of 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole (CID 91214921) is 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole.
What is the SMILES notation for 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The canonical SMILES for 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1N(c1nsnc1Cc1ccccc1)S(=O)[O-].
What is the InChIKey of 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
The InChIKey is POAGYDOUTAYTHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15Cl3N4O3S2/c23-14-6-9-20(16(11-14)22(30)26-15-7-8-17(24)18(25)12-15)29(34(31)32)21-19(27-33-28-21)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,26,30)(H,31,32)/p-1.
What are the key properties of 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole?
3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole has a molecular weight of 552.87 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[4-chloro-2-[(3,4-dichlorophenyl)carbamoyl]-N-sulfinatoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91214921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).