ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate

C17H27N3O6S — CID 97099523

IUPACethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
SMILESCCOC(=O)C[C@@H](C)CNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O6S/c1-5-19(6-2)27(24,25)14-8-9-15(16(11-14)20(22)23)18-12-13(4)10-17(21)26-7-3/h8-9,11,13,18H,5-7,10,12H2,1-4H3/t13-/m1/s1
InChIKeyRUGKQQOJPWOOCN-CYBMUJFWSA-N
MW401.49 g/mol
LogP2.63
Rot. Bonds11

About ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate

ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate (PubChem CID 97099523) has the molecular formula C17H27N3O6S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
PubChem CID97099523
Molecular FormulaC17H27N3O6S
Molecular Weight401.49 g/mol
Exact Mass401.16
IUPAC Nameethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
SMILESCCOC(=O)C[C@@H](C)CNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O6S/c1-5-19(6-2)27(24,25)14-8-9-15(16(11-14)20(22)23)18-12-13(4)10-17(21)26-7-3/h8-9,11,13,18H,5-7,10,12H2,1-4H3/t13-/m1/s1
InChIKeyRUGKQQOJPWOOCN-CYBMUJFWSA-N
XLogP2.63
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[(4-methyl-3-nitrophenyl)sulfonyl-(2-methylpropyl)amino]acetate
CID 47029549
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate?
The IUPAC name of ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate (CID 97099523) is ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate.
What is the SMILES notation for ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate?
The canonical SMILES for ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate is CCOC(=O)C[C@@H](C)CNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate?
The InChIKey is RUGKQQOJPWOOCN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O6S/c1-5-19(6-2)27(24,25)14-8-9-15(16(11-14)20(22)23)18-12-13(4)10-17(21)26-7-3/h8-9,11,13,18H,5-7,10,12H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate?
ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate has a molecular weight of 401.49 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate is sourced from PubChem (CID 97099523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).