[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

C21H19N3O7S2 — CID 34137926

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S2/c1-23(12-15-9-10-32-14-15)20(25)13-31-21(26)18-7-2-3-8-19(18)22-33(29,30)17-6-4-5-16(11-17)24(27)28/h2-11,14,22H,12-13H2,1H3
InChIKeyXQKUHWVPVLPIDY-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.27
Rot. Bonds9

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (PubChem CID 34137926) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
PubChem CID34137926
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7S2/c1-23(12-15-9-10-32-14-15)20(25)13-31-21(26)18-7-2-3-8-19(18)22-33(29,30)17-6-4-5-16(11-17)24(27)28/h2-11,14,22H,12-13H2,1H3
InChIKeyXQKUHWVPVLPIDY-UHFFFAOYSA-N
XLogP3.27
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4-nitrophenyl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16595511
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 42983014
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 55443815
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
N,N-bis(2-methoxyethyl)-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 55531044
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 56509825
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 18202620
N-[2-[[(2-fluorobenzoyl)amino]carbamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 55362792
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344669
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 55397033

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate (CID 34137926) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is CN(Cc1ccsc1)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is XQKUHWVPVLPIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-23(12-15-9-10-32-14-15)20(25)13-31-21(26)18-7-2-3-8-19(18)22-33(29,30)17-6-4-5-16(11-17)24(27)28/h2-11,14,22H,12-13H2,1H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 489.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-[(3-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 34137926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).