(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide

C35H39N5O12S — CID 10033031

IUPAC(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O5S.C15H11N3O7/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1-8,13H,(H,16,19)(H,20,21)/t15-;13-/m00/s1
InChIKeyUJWHGWBCAYFHBW-APOBRLNMSA-N
MW753.79 g/mol
LogP4.40
Rot. Bonds17

About (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide (PubChem CID 10033031) has the molecular formula C35H39N5O12S and a molecular weight of 753.79 g/mol. Its IUPAC name is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
PubChem CID10033031
Molecular FormulaC35H39N5O12S
Molecular Weight753.79 g/mol
Exact Mass753.23
IUPAC Name(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H28N2O5S.C15H11N3O7/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1-8,13H,(H,16,19)(H,20,21)/t15-;13-/m00/s1
InChIKeyUJWHGWBCAYFHBW-APOBRLNMSA-N
XLogP4.40
TPSA252.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.79
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;4-methylbenzenesulfonic acid
CID 87844412
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
2-ethoxy-5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]benzenesulfonamide;hydrochloride
CID 22157065
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 20747894
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 22280890
5-[(2R)-2-[(2-ethoxyphenyl)methoxymethylamino]propyl]-2-methoxybenzenesulfonamide
CID 118527249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide?
The IUPAC name of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide (CID 10033031) is (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide is CCOc1ccccc1OCCN[C@@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.O=C(N[C@H](C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide?
The InChIKey is UJWHGWBCAYFHBW-APOBRLNMSA-N. The full InChI is InChI=1S/C20H28N2O5S.C15H11N3O7/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1-8,13H,(H,16,19)(H,20,21)/t15-;13-/m00/s1.
What are the key properties of (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide?
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide has a molecular weight of 753.79 g/mol, XLogP of 4.40, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;5-[(2S)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 10033031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).