N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide

C17H17FN4O5S — CID 162649944

IUPACN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O5S/c18-15-9-14(6-5-12(15)10-19)27-11-13(20)7-8-21-28(25,26)17-4-2-1-3-16(17)22(23)24/h1-6,9,13,21H,7-8,11,20H2/t13-/m0/s1
InChIKeyKRAUBJYBOJISJP-ZDUSSCGKSA-N
MW408.41 g/mol
LogP1.68
Rot. Bonds9

About N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide

N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide (PubChem CID 162649944) has the molecular formula C17H17FN4O5S and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide
PubChem CID162649944
Molecular FormulaC17H17FN4O5S
Molecular Weight408.41 g/mol
Exact Mass408.09
IUPAC NameN-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide
SMILESN#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C17H17FN4O5S/c18-15-9-14(6-5-12(15)10-19)27-11-13(20)7-8-21-28(25,26)17-4-2-1-3-16(17)22(23)24/h1-6,9,13,21H,7-8,11,20H2/t13-/m0/s1
InChIKeyKRAUBJYBOJISJP-ZDUSSCGKSA-N
XLogP1.68
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.68
H-Bond Donors ≤ 52
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 N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-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-[4-(benzyloxy)phenyl]-2-nitrobenzenesulfonamide
CID 1379398
Benzenesulfonamide, N-[(4-methoxyphenyl)methyl]-2-nitro-
CID 796366
2-nitro-N-(2-(3-(trifluoromethyl)phenoxy)ethyl)benzenesulfonamide
CID 30867192
2-nitro-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 874458
4-Methyl-N-(2-(4-methylphenoxy)ethyl)-3-nitrobenzenesulfonamide
CID 2918450
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768
N-(2-(3,5-dimethylphenoxy)ethyl)-2-nitrobenzenesulfonamide
CID 30867139
N-[2-(4-tert-butylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 2287865
N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanophenoxy)-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 24744875
N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 25213683
tert-butyl [4-[(2R)-3-cyano-2-[(2-nitrophenyl)sulfonylamino]propyl]phenyl] carbonate
CID 25213684
N-[(E)-4-(4-methoxyphenyl)but-3-enyl]-4-nitrobenzenesulfonamide
CID 135074664

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide (CID 162649944) is N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide is N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide?
The InChIKey is KRAUBJYBOJISJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17FN4O5S/c18-15-9-14(6-5-12(15)10-19)27-11-13(20)7-8-21-28(25,26)17-4-2-1-3-16(17)22(23)24/h1-6,9,13,21H,7-8,11,20H2/t13-/m0/s1.
What are the key properties of N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide?
N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide has a molecular weight of 408.41 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-amino-4-(4-cyano-3-fluorophenoxy)butyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 162649944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).