N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide

C21H17Cl2N3O4S3 — CID 118101182

IUPACN-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESCNc1ccc2cc(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)ccc2c1
InChIInChI=1S/C21H17Cl2N3O4S3/c1-24-15-6-4-14-10-16(7-5-13(14)9-15)32(27,28)25-19-11-17(22)18(23)12-20(19)26-33(29,30)21-3-2-8-31-21/h2-12,24-26H,1H3
InChIKeyYKLLDUQZPNPLGE-UHFFFAOYSA-N
MW542.49 g/mol
LogP5.85
Rot. Bonds7

About N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide

N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 118101182) has the molecular formula C21H17Cl2N3O4S3 and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
PubChem CID118101182
Molecular FormulaC21H17Cl2N3O4S3
Molecular Weight542.49 g/mol
Exact Mass540.98
IUPAC NameN-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESCNc1ccc2cc(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)ccc2c1
InChIInChI=1S/C21H17Cl2N3O4S3/c1-24-15-6-4-14-10-16(7-5-13(14)9-15)32(27,28)25-19-11-17(22)18(23)12-20(19)26-33(29,30)21-3-2-8-31-21/h2-12,24-26H,1H3
InChIKeyYKLLDUQZPNPLGE-UHFFFAOYSA-N
XLogP5.85
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.49
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4,5-dichloro-2-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970049
N-[4,5-dichloro-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970163
N-[4,5-dichloro-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970196
N-[4,5-dichloro-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970465
N-[4,5-dichloro-2-[[4-(2-methylphenoxy)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970274
N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 118101217
N-[[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]methyl]acetamide
CID 67970395
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]thiophene-2-sulfonamide
CID 1092869
N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 57379871
3-[4-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]phenyl]propanoic acid
CID 67970147
N-[4,5-dichloro-2-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 57383064
N-[4,5-dichloro-2-[(2,5-dichlorophenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970539

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide (CID 118101182) is N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide is CNc1ccc2cc(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)ccc2c1.
What is the InChIKey of N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is YKLLDUQZPNPLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S3/c1-24-15-6-4-14-10-16(7-5-13(14)9-15)32(27,28)25-19-11-17(22)18(23)12-20(19)26-33(29,30)21-3-2-8-31-21/h2-12,24-26H,1H3.
What are the key properties of N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide has a molecular weight of 542.49 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 118101182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).