N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide

C21H17Cl2N3O4S3 — CID 118101217

IUPACN-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESCNc1cccc2c(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C21H17Cl2N3O4S3/c1-24-17-7-2-6-14-13(17)5-3-8-20(14)32(27,28)25-18-11-15(22)16(23)12-19(18)26-33(29,30)21-9-4-10-31-21/h2-12,24-26H,1H3
InChIKeyVOHOUYVCXJRJFW-UHFFFAOYSA-N
MW542.49 g/mol
LogP5.85
Rot. Bonds7

About N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide

N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide (PubChem CID 118101217) has the molecular formula C21H17Cl2N3O4S3 and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
PubChem CID118101217
Molecular FormulaC21H17Cl2N3O4S3
Molecular Weight542.49 g/mol
Exact Mass540.98
IUPAC NameN-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
SMILESCNc1cccc2c(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)cccc12
InChIInChI=1S/C21H17Cl2N3O4S3/c1-24-17-7-2-6-14-13(17)5-3-8-20(14)32(27,28)25-18-11-15(22)16(23)12-19(18)26-33(29,30)21-9-4-10-31-21/h2-12,24-26H,1H3
InChIKeyVOHOUYVCXJRJFW-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-[(2,5-dichlorophenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970539
N-[4,5-dichloro-2-[[6-(methylamino)naphthalen-2-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 118101182
N-[4,5-dichloro-2-[(2,4-dimethoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 57382707
N-[4,5-dichloro-2-[(2-hydroxy-5-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 118101197
N-[4,5-dichloro-2-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970049
methyl 5-chloro-3-[[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]sulfamoyl]thiophene-2-carboxylate
CID 67970194
N-[4,5-dichloro-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970196
N-[4,5-dichloro-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970163
2-(methylamino)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 62149038
N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-2,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 57379871
N-[4,5-dichloro-2-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 67970465
N-[4,5-dichloro-2-(thiophen-2-ylsulfonylamino)phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 67970190

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide (CID 118101217) is N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide is CNc1cccc2c(S(=O)(=O)Nc3cc(Cl)c(Cl)cc3NS(=O)(=O)c3cccs3)cccc12.
What is the InChIKey of N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
The InChIKey is VOHOUYVCXJRJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S3/c1-24-17-7-2-6-14-13(17)5-3-8-20(14)32(27,28)25-18-11-15(22)16(23)12-19(18)26-33(29,30)21-9-4-10-31-21/h2-12,24-26H,1H3.
What are the key properties of N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide?
N-[4,5-dichloro-2-[[5-(methylamino)naphthalen-1-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-[[5-(methylamino)naphthalen-1-yl]sulfonylamino]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 118101217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).