propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate

C13H17ClN2O6S — CID 139765015

IUPACpropyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCCOC(=O)[C@H](CCCl)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17ClN2O6S/c1-2-9-22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyXHQYBGFKKGCJOR-LBPRGKRZSA-N
MW364.81 g/mol
LogP1.82
Rot. Bonds9

About propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate

propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate (PubChem CID 139765015) has the molecular formula C13H17ClN2O6S and a molecular weight of 364.81 g/mol. Its IUPAC name is propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namepropyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
PubChem CID139765015
Molecular FormulaC13H17ClN2O6S
Molecular Weight364.81 g/mol
Exact Mass364.05
IUPAC Namepropyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate
SMILESCCCOC(=O)[C@H](CCCl)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17ClN2O6S/c1-2-9-22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1
InChIKeyXHQYBGFKKGCJOR-LBPRGKRZSA-N
XLogP1.82
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801325
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
1-O-ethyl 4-O-phosphono (2S)-2-[(4-nitrophenyl)sulfonylamino]butanedioate
CID 102427295
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
methyl (E)-2-[(4-nitrophenyl)sulfonylamino]-6-oxohex-4-enoate
CID 143782433
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
(2R)-2-[(4-nitrophenyl)sulfonylamino]-N-propylpropanamide
CID 8800730

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The IUPAC name of propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate (CID 139765015) is propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate.
What is the SMILES notation for propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The canonical SMILES for propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate is CCCOC(=O)[C@H](CCCl)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate?
The InChIKey is XHQYBGFKKGCJOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClN2O6S/c1-2-9-22-13(17)12(7-8-14)15-23(20,21)11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,2,7-9H2,1H3/t12-/m0/s1.
What are the key properties of propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate?
propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate has a molecular weight of 364.81 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-4-chloro-2-[(4-nitrophenyl)sulfonylamino]butanoate is sourced from PubChem (CID 139765015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).