(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate

C18H17ClFN3O7S — CID 19616439

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClFN3O7S/c1-11-5-6-16(15(7-11)23(26)27)31(28,29)22-8-17(24)21-9-18(25)30-10-12-13(19)3-2-4-14(12)20/h2-7,22H,8-10H2,1H3,(H,21,24)
InChIKeyHIAOPAWUOOXVMU-UHFFFAOYSA-N
MW473.87 g/mol
LogP1.83
Rot. Bonds9

About (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate

(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 19616439) has the molecular formula C18H17ClFN3O7S and a molecular weight of 473.87 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID19616439
Molecular FormulaC18H17ClFN3O7S
Molecular Weight473.87 g/mol
Exact Mass473.05
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClFN3O7S/c1-11-5-6-16(15(7-11)23(26)27)31(28,29)22-8-17(24)21-9-18(25)30-10-12-13(19)3-2-4-14(12)20/h2-7,22H,8-10H2,1H3,(H,21,24)
InChIKeyHIAOPAWUOOXVMU-UHFFFAOYSA-N
XLogP1.83
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 51.83
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

2-Chloro-6-fluorobenzyl 2-{[(4-nitrophenyl)sulfonyl]amino}acetate
CID 2204109
2-Chloro-6-fluorobenzyl 2-{[(4-methyl-2-nitrophenyl)sulfonyl]amino}acetate
CID 1301398
(2-Chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 18228008
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylmethoxyethyl)acetamide
CID 100280123
2-Chloro-4-nitrobenzyl 2-[(2-{[(4-methylphenyl)sulfonyl]amino}acetyl)amino]acetate
CID 2976752
(2-Nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
CID 3295656
(4-Nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 3535277
(3-Nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 3537343
(3-Nitrophenyl)methyl 2-[[2-(benzenesulfonamido)acetyl]amino]acetate
CID 4032410
(2-Nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 4695011
benzyl (2S)-3-methyl-2-[[(2S)-2-[[(E,2R,5S)-2-methyl-5-[(2-nitrophenyl)sulfonylamino]hex-3-enoyl]amino]propanoyl]amino]butanoate
CID 5461798
2-Chlorobenzyl 2-[(2-{[(4-methoxy-2-nitrophenyl)sulfonyl]amino}acetyl)amino]acetate
CID 19616158

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate (CID 19616439) is (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is HIAOPAWUOOXVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O7S/c1-11-5-6-16(15(7-11)23(26)27)31(28,29)22-8-17(24)21-9-18(25)30-10-12-13(19)3-2-4-14(12)20/h2-7,22H,8-10H2,1H3,(H,21,24).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 473.87 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[[2-[(4-methyl-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 19616439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).