N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide

C21H15ClF3N3O5S2 — CID 5093026

IUPACN-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClF3N3O5S2/c1-12(29)26-14-4-6-15(7-5-14)27-17-10-19(34-16-8-2-13(22)3-9-16)20(11-18(17)28(30)31)35(32,33)21(23,24)25/h2-11,27H,1H3,(H,26,29)
InChIKeyJBQSUMQRZOWLDJ-UHFFFAOYSA-N
MW545.95 g/mol
LogP6.39
Rot. Bonds7

About N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide

N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide (PubChem CID 5093026) has the molecular formula C21H15ClF3N3O5S2 and a molecular weight of 545.95 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide
PubChem CID5093026
Molecular FormulaC21H15ClF3N3O5S2
Molecular Weight545.95 g/mol
Exact Mass545.01
IUPAC NameN-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClF3N3O5S2/c1-12(29)26-14-4-6-15(7-5-14)27-17-10-19(34-16-8-2-13(22)3-9-16)20(11-18(17)28(30)31)35(32,33)21(23,24)25/h2-11,27H,1H3,(H,26,29)
InChIKeyJBQSUMQRZOWLDJ-UHFFFAOYSA-N
XLogP6.39
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.95
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
N-[4-(4-chloro-2-formylphenyl)sulfanylphenyl]acetamide
CID 114863624
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444
N-[4-[(4-fluoro-3-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 100820756
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
5-chloro-4-methylsulfonyl-2-nitro-N-phenylaniline
CID 173210014
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
N-(4-methylphenyl)-2-nitro-4-(1,1,2,2-tetrafluoroethylsulfonyl)aniline
CID 5144454
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide (CID 5093026) is N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(Sc3ccc(Cl)cc3)c(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide?
The InChIKey is JBQSUMQRZOWLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3O5S2/c1-12(29)26-14-4-6-15(7-5-14)27-17-10-19(34-16-8-2-13(22)3-9-16)20(11-18(17)28(30)31)35(32,33)21(23,24)25/h2-11,27H,1H3,(H,26,29).
What are the key properties of N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide?
N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide has a molecular weight of 545.95 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)sulfanyl-2-nitro-4-(trifluoromethylsulfonyl)anilino]phenyl]acetamide is sourced from PubChem (CID 5093026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).