N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide

C23H17Cl2F3N2O5S3 — CID 11671771

IUPACN-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H17Cl2F3N2O5S3/c1-35-18-11-10-15(22(24,25)23(26,27)28)13-20(18)37(31,32)29-16-7-3-4-8-17(16)30-38(33,34)21-12-14-6-2-5-9-19(14)36-21/h2-13,29-30H,1H3
InChIKeyGEFVQDNTTFSKTD-UHFFFAOYSA-N
MW625.50 g/mol
LogP6.70
Rot. Bonds8

About N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide

N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide (PubChem CID 11671771) has the molecular formula C23H17Cl2F3N2O5S3 and a molecular weight of 625.50 g/mol. Its IUPAC name is N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
PubChem CID11671771
Molecular FormulaC23H17Cl2F3N2O5S3
Molecular Weight625.50 g/mol
Exact Mass623.96
IUPAC NameN-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
SMILESCOc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cc2ccccc2s1
InChIInChI=1S/C23H17Cl2F3N2O5S3/c1-35-18-11-10-15(22(24,25)23(26,27)28)13-20(18)37(31,32)29-16-7-3-4-8-17(16)30-38(33,34)21-12-14-6-2-5-9-19(14)36-21/h2-13,29-30H,1H3
InChIKeyGEFVQDNTTFSKTD-UHFFFAOYSA-N
XLogP6.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.50
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-methoxyphenyl]-1-benzothiophene-2-sulfonamide
CID 11577357
N-[2-[(4-imidazol-1-yl-2-methoxyphenyl)sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide
CID 11699508
N-[2-(1-benzothiophen-2-ylsulfonylamino)-4-bromophenyl]-1-benzothiophene-2-sulfonamide
CID 11505180
3-[[2-(1-benzothiophen-2-ylsulfonylamino)phenyl]sulfamoyl]-4-hydroxybenzoic acid
CID 70326777
2-methoxy-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzenesulfonamide
CID 47784110
N-[3-[(4-methoxyphenyl)sulfonylamino]-2-pyridinyl]-1-benzothiophene-2-sulfonamide
CID 56646090
5-chloro-2-methoxy-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3670999
5-bromo-2-methoxy-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970310
N-(2-aminophenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 43605604
5-chloro-N-(2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 4664874
N-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-4-(trifluoromethyl)benzamide
CID 4312419
N-[2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 86264013

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide (CID 11671771) is N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide is COc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cc2ccccc2s1.
What is the InChIKey of N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is GEFVQDNTTFSKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N2O5S3/c1-35-18-11-10-15(22(24,25)23(26,27)28)13-20(18)37(31,32)29-16-7-3-4-8-17(16)30-38(33,34)21-12-14-6-2-5-9-19(14)36-21/h2-13,29-30H,1H3.
What are the key properties of N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide?
N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 625.50 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxyphenyl]sulfonylamino]phenyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 11671771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).