N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C22H17ClF3N3O5S — CID 3580863

IUPACN-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1
InChIInChI=1S/C22H17ClF3N3O5S/c23-19-10-9-18(12-20(19)29(31)32)35(33,34)28(17-8-4-7-16(11-17)22(24,25)26)14-21(30)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,30)
InChIKeyNTJDRAHDUUWXKY-UHFFFAOYSA-N
MW527.91 g/mol
LogP4.78
Rot. Bonds8

About N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 3580863) has the molecular formula C22H17ClF3N3O5S and a molecular weight of 527.91 g/mol. Its IUPAC name is N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID3580863
Molecular FormulaC22H17ClF3N3O5S
Molecular Weight527.91 g/mol
Exact Mass527.05
IUPAC NameN-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1
InChIInChI=1S/C22H17ClF3N3O5S/c23-19-10-9-18(12-20(19)29(31)32)35(33,34)28(17-8-4-7-16(11-17)22(24,25)26)14-21(30)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,30)
InChIKeyNTJDRAHDUUWXKY-UHFFFAOYSA-N
XLogP4.78
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 3580863) is N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is NTJDRAHDUUWXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O5S/c23-19-10-9-18(12-20(19)29(31)32)35(33,34)28(17-8-4-7-16(11-17)22(24,25)26)14-21(30)27-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,27,30).
What are the key properties of N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 527.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[N-(4-chloro-3-nitrophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 3580863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).