methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate

C14H19ClN2O6S — CID 8798204

IUPACmethyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O6S/c1-8(2)5-12(14(18)23-4)16-24(21,22)10-6-11(15)9(3)13(7-10)17(19)20/h6-8,12,16H,5H2,1-4H3/t12-/m0/s1
InChIKeyLMDGGKUBJCYCBU-LBPRGKRZSA-N
MW378.83 g/mol
LogP2.42
Rot. Bonds7

About methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate

methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 8798204) has the molecular formula C14H19ClN2O6S and a molecular weight of 378.83 g/mol. Its IUPAC name is methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID8798204
Molecular FormulaC14H19ClN2O6S
Molecular Weight378.83 g/mol
Exact Mass378.07
IUPAC Namemethyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O6S/c1-8(2)5-12(14(18)23-4)16-24(21,22)10-6-11(15)9(3)13(7-10)17(19)20/h6-8,12,16H,5H2,1-4H3/t12-/m0/s1
InChIKeyLMDGGKUBJCYCBU-LBPRGKRZSA-N
XLogP2.42
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 52.42
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'}

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Related Compounds

methyl 2-[(3,4-dichlorophenyl)sulfonylamino]-4-methylpentanoate
CID 43404937
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
methyl 2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoate
CID 2765031
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]oxyacetic acid
CID 60661220
3-chloro-N-(2-methoxyethoxy)-4-methyl-5-nitrobenzenesulfonamide
CID 82715055
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 55508645
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166271
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 86949455

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate (CID 8798204) is methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is LMDGGKUBJCYCBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O6S/c1-8(2)5-12(14(18)23-4)16-24(21,22)10-6-11(15)9(3)13(7-10)17(19)20/h6-8,12,16H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate?
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 378.83 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 8798204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).