[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate

C12H16N2O6S — CID 96542030

IUPAC[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@@H](C)CNS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-8-6-10(4-5-11(8)14(16)17)12(15)20-9(2)7-13-21(3,18)19/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeyHPNXKTJIPURXOY-VIFPVBQESA-N
MW316.34 g/mol
LogP1.00
Rot. Bonds6

About [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate

[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 96542030) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID96542030
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)O[C@@H](C)CNS(C)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O6S/c1-8-6-10(4-5-11(8)14(16)17)12(15)20-9(2)7-13-21(3,18)19/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeyHPNXKTJIPURXOY-VIFPVBQESA-N
XLogP1.00
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
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'}

Analyze [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630220
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
CID 8002850
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
[(2R)-1-[cyclohexyl(ethyl)amino]-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630134

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate (CID 96542030) is [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)O[C@@H](C)CNS(C)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is HPNXKTJIPURXOY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8-6-10(4-5-11(8)14(16)17)12(15)20-9(2)7-13-21(3,18)19/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate?
[(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 316.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methanesulfonamido)propan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 96542030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).