[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate

C17H18N2O6S — CID 8879908

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-13(14-6-5-7-15(12-14)19(21)22)25-17(20)10-11-18-26(23,24)16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyJRDBDTMHFCHVIB-ZDUSSCGKSA-N
MW378.41 g/mol
LogP2.57
Rot. Bonds8

About [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate

[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 8879908) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
PubChem CID8879908
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-13(14-6-5-7-15(12-14)19(21)22)25-17(20)10-11-18-26(23,24)16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1
InChIKeyJRDBDTMHFCHVIB-ZDUSSCGKSA-N
XLogP2.57
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.57
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

1-(3-nitrophenyl)ethyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 18273363
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylpropyl)guanidine
CID 111342455
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7603470
N-(5-hydroxy-3-phenylpentyl)-3-nitrobenzenesulfonamide
CID 121112304
1-(4-fluorophenyl)ethyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 18281091
2-(diethylamino)-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-2-phenylacetamide
CID 56552597
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
N-benzyl-N-methyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192886
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
methyl 4-[(4-nitrophenyl)sulfonylamino]butanoate
CID 2054576

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate (CID 8879908) is [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate is C[C@H](OC(=O)CCNS(=O)(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is JRDBDTMHFCHVIB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-13(14-6-5-7-15(12-14)19(21)22)25-17(20)10-11-18-26(23,24)16-8-3-2-4-9-16/h2-9,12-13,18H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate?
[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 378.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 8879908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).