[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate

C16H14ClFN4O7S — CID 4841721

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
SMILESNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN4O7S/c17-11-5-9(1-3-12(11)18)21-15(23)8-29-16(24)7-20-30(27,28)10-2-4-13(19)14(6-10)22(25)26/h1-6,20H,7-8,19H2,(H,21,23)
InChIKeySISDADYIBKUVLF-UHFFFAOYSA-N
MW460.83 g/mol
LogP1.43
Rot. Bonds8

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 4841721) has the molecular formula C16H14ClFN4O7S and a molecular weight of 460.83 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
PubChem CID4841721
Molecular FormulaC16H14ClFN4O7S
Molecular Weight460.83 g/mol
Exact Mass460.03
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
SMILESNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClFN4O7S/c17-11-5-9(1-3-12(11)18)21-15(23)8-29-16(24)7-20-30(27,28)10-2-4-13(19)14(6-10)22(25)26/h1-6,20H,7-8,19H2,(H,21,23)
InChIKeySISDADYIBKUVLF-UHFFFAOYSA-N
XLogP1.43
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.83
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2496692
[2-(4-chloroanilino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 35986124
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234598
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 18775480
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925331
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620458
N-(4-amino-3-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 23464321
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7833585
4-amino-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 43348560

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate (CID 4841721) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate is Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is SISDADYIBKUVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O7S/c17-11-5-9(1-3-12(11)18)21-15(23)8-29-16(24)7-20-30(27,28)10-2-4-13(19)14(6-10)22(25)26/h1-6,20H,7-8,19H2,(H,21,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 460.83 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 4841721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).