[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

C18H18ClN3O7S2 — CID 41153193

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O7S2/c1-11(18(24)21-13-5-3-4-12(19)8-13)29-17(23)10-20-31(27,28)14-6-7-16(30-2)15(9-14)22(25)26/h3-9,11,20H,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyMBECKFAJPQKBLK-NSHDSACASA-N
MW487.94 g/mol
LogP2.82
Rot. Bonds9

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (PubChem CID 41153193) has the molecular formula C18H18ClN3O7S2 and a molecular weight of 487.94 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
PubChem CID41153193
Molecular FormulaC18H18ClN3O7S2
Molecular Weight487.94 g/mol
Exact Mass487.03
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
SMILESCSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O7S2/c1-11(18(24)21-13-5-3-4-12(19)8-13)29-17(23)10-20-31(27,28)14-6-7-16(30-2)15(9-14)22(25)26/h3-9,11,20H,10H2,1-2H3,(H,21,24)/t11-/m0/s1
InChIKeyMBECKFAJPQKBLK-NSHDSACASA-N
XLogP2.82
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 4833546
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 55320498
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 47822755
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954206
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736148
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961636
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate (CID 41153193) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is CSc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
The InChIKey is MBECKFAJPQKBLK-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3O7S2/c1-11(18(24)21-13-5-3-4-12(19)8-13)29-17(23)10-20-31(27,28)14-6-7-16(30-2)15(9-14)22(25)26/h3-9,11,20H,10H2,1-2H3,(H,21,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate has a molecular weight of 487.94 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate is sourced from PubChem (CID 41153193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).