[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

C16H17N3O7S2 — CID 30995341

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O7S2/c1-10-3-6-15(27-10)14(20)9-26-16(21)8-18-28(24,25)11-4-5-12(17-2)13(7-11)19(22)23/h3-7,17-18H,8-9H2,1-2H3
InChIKeyMKFKUKFKXPNTAG-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.71
Rot. Bonds9

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 30995341) has the molecular formula C16H17N3O7S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID30995341
Molecular FormulaC16H17N3O7S2
Molecular Weight427.46 g/mol
Exact Mass427.05
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESCNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(C)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O7S2/c1-10-3-6-15(27-10)14(20)9-26-16(21)8-18-28(24,25)11-4-5-12(17-2)13(7-11)19(22)23/h3-7,17-18H,8-9H2,1-2H3
InChIKeyMKFKUKFKXPNTAG-UHFFFAOYSA-N
XLogP1.71
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 4847619
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309127
[2-(N-ethylanilino)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42975484
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309148
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 55309101
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(4-amino-3-nitrophenyl)sulfonylamino]acetate
CID 4831684
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 3-[(4-propan-2-ylphenyl)sulfonylamino]propanoate
CID 8506160
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898

Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 30995341) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(C)s2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is MKFKUKFKXPNTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S2/c1-10-3-6-15(27-10)14(20)9-26-16(21)8-18-28(24,25)11-4-5-12(17-2)13(7-11)19(22)23/h3-7,17-18H,8-9H2,1-2H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 427.46 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 30995341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).