ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate

C19H19N3O6S — CID 11037144

IUPACethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H19N3O6S/c1-3-28-19(23)18(21-29(26,27)14-7-4-12(2)5-8-14)16-11-20-17-9-6-13(22(24)25)10-15(16)17/h4-11,18,20-21H,3H2,1-2H3
InChIKeyTVFNWUBLHVRFDO-UHFFFAOYSA-N
MW417.44 g/mol
LogP2.97
Rot. Bonds7

About ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate

ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate (PubChem CID 11037144) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
PubChem CID11037144
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Nameethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
SMILESCCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C19H19N3O6S/c1-3-28-19(23)18(21-29(26,27)14-7-4-12(2)5-8-14)16-11-20-17-9-6-13(22(24)25)10-15(16)17/h4-11,18,20-21H,3H2,1-2H3
InChIKeyTVFNWUBLHVRFDO-UHFFFAOYSA-N
XLogP2.97
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
CID 125474614
3-[1-(4-methylphenyl)hept-2-ynyl]-5-nitro-1H-indole
CID 101447776
methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine
CID 70018055
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
butyl 2-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2,5-dihydroxyphenyl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063462
ethyl 2-amino-2-(5-methyl-1H-indol-3-yl)acetate;hydrochloride
CID 78166336
butyl 2-[4-[3-[2-butoxy-1-[(4-methylphenyl)sulfonylamino]-2-oxoethyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalen-2-yl]-2-[(4-methylphenyl)sulfonylamino]acetate
CID 101063461
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate?
The IUPAC name of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate (CID 11037144) is ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate.
What is the SMILES notation for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate?
The canonical SMILES for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate is CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate?
The InChIKey is TVFNWUBLHVRFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-3-28-19(23)18(21-29(26,27)14-7-4-12(2)5-8-14)16-11-20-17-9-6-13(22(24)25)10-15(16)17/h4-11,18,20-21H,3H2,1-2H3.
What are the key properties of ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate?
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate has a molecular weight of 417.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate is sourced from PubChem (CID 11037144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).