methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate

C16H15ClN2O6S — CID 113225434

IUPACmethyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O6S/c1-25-16(20)11-18(10-12-5-3-2-4-6-12)26(23,24)15-9-13(19(21)22)7-8-14(15)17/h2-9H,10-11H2,1H3
InChIKeyMUKFKTNTNPNHFC-UHFFFAOYSA-N
MW398.82 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate

methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate (PubChem CID 113225434) has the molecular formula C16H15ClN2O6S and a molecular weight of 398.82 g/mol. Its IUPAC name is methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
PubChem CID113225434
Molecular FormulaC16H15ClN2O6S
Molecular Weight398.82 g/mol
Exact Mass398.03
IUPAC Namemethyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H15ClN2O6S/c1-25-16(20)11-18(10-12-5-3-2-4-6-12)26(23,24)15-9-13(19(21)22)7-8-14(15)17/h2-9H,10-11H2,1H3
InChIKeyMUKFKTNTNPNHFC-UHFFFAOYSA-N
XLogP2.61
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 52.61
H-Bond Donors ≤ 50
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

N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-(2-methoxyphenyl)acetamide
CID 1334485
methyl 2-(2,3-dichloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetate
CID 100540372
methyl 2-[(4-acetamidophenyl)sulfonyl-benzylamino]acetate
CID 1119907
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
CID 20848245
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
N-benzyl-2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]acetamide
CID 126012482
2-[benzyl-(3-chloro-4-nitrophenyl)sulfonylamino]-N-hydroxyacetamide
CID 10763488
2-chloro-N-(2-methoxyphenyl)-5-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 4787291
3-[(2,5-dichlorophenyl)sulfonyl-[(4-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 10789615

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate (CID 113225434) is methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate is COC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate?
The InChIKey is MUKFKTNTNPNHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O6S/c1-25-16(20)11-18(10-12-5-3-2-4-6-12)26(23,24)15-9-13(19(21)22)7-8-14(15)17/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate?
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate has a molecular weight of 398.82 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 113225434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).