4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide

C18H23N3O5S2 — CID 58619460

IUPAC4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S2/c1-20(2)11-10-14(13-27-15-6-4-3-5-7-15)26-18-9-8-16(28(19,24)25)12-17(18)21(22)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,19,24,25)/t14-/m1/s1
InChIKeyGUDIMHOVTBNMCH-CQSZACIVSA-N
MW425.53 g/mol
LogP2.73
Rot. Bonds10

About 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide

4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide (PubChem CID 58619460) has the molecular formula C18H23N3O5S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
PubChem CID58619460
Molecular FormulaC18H23N3O5S2
Molecular Weight425.53 g/mol
Exact Mass425.11
IUPAC Name4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S2/c1-20(2)11-10-14(13-27-15-6-4-3-5-7-15)26-18-9-8-16(28(19,24)25)12-17(18)21(22)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,19,24,25)/t14-/m1/s1
InChIKeyGUDIMHOVTBNMCH-CQSZACIVSA-N
XLogP2.73
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.73
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'}

Analyze 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide 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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-morpholin-4-ylsulfonyl-2-nitrophenoxy)acetamide
CID 4841437
4-(4-Ethoxy-3-nitrophenyl)sulfonylmorpholine
CID 4689860
4-(3-Nitro-4-propoxyphenyl)sulfonylmorpholine
CID 4793305
4-methoxy-N-[4-(4-morpholinyl)phenyl]-3-nitrobenzenesulfonamide
CID 2880813
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4009668
N-[4-(dimethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 4587398
1-[4-(3,5-Dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 4824386
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
4-[4-(2-Nitrophenoxy)phenyl]sulfonylmorpholine
CID 7998163
1-(4-Methoxy-3-nitrobenzenesulfonyl)piperidine
CID 2945682
4-Methanesulfonyl-2-nitro-1-(propan-2-yloxy)benzene
CID 4800385
1-(3-Nitro-4-propoxyphenyl)sulfonylpyrrolidine
CID 4794372

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide (CID 58619460) is 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Oc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide?
The InChIKey is GUDIMHOVTBNMCH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O5S2/c1-20(2)11-10-14(13-27-15-6-4-3-5-7-15)26-18-9-8-16(28(19,24)25)12-17(18)21(22)23/h3-9,12,14H,10-11,13H2,1-2H3,(H2,19,24,25)/t14-/m1/s1.
What are the key properties of 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide?
4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide has a molecular weight of 425.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]oxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 58619460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).