N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide

C21H30FN3O4S2 — CID 83283202

IUPACN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(Cc1cc(NS(=O)(=O)CCC)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4S2/c1-5-13-25(31(28,29)20-10-7-18(22)8-11-20)16-17-15-19(9-12-21(17)24(3)4)23-30(26,27)14-6-2/h7-12,15,23H,5-6,13-14,16H2,1-4H3
InChIKeyHFJXNDJTWYRANH-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.64
Rot. Bonds11

About N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide (PubChem CID 83283202) has the molecular formula C21H30FN3O4S2 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
PubChem CID83283202
Molecular FormulaC21H30FN3O4S2
Molecular Weight471.62 g/mol
Exact Mass471.17
IUPAC NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
SMILESCCCN(Cc1cc(NS(=O)(=O)CCC)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O4S2/c1-5-13-25(31(28,29)20-10-7-18(22)8-11-20)16-17-15-19(9-12-21(17)24(3)4)23-30(26,27)14-6-2/h7-12,15,23H,5-6,13-14,16H2,1-4H3
InChIKeyHFJXNDJTWYRANH-UHFFFAOYSA-N
XLogP3.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]phenyl]acetamide
CID 46111167
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]methyl]phenyl]-2-methylpropanamide
CID 42816302
N-ethyl-4-fluoro-N-propylbenzenesulfonamide
CID 43414951
1-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl]-3-ethylurea
CID 42816891
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]phenyl]-3-methylbutanamide
CID 46138766
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]propanamide
CID 83283205
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42817578
N-[3-[[benzyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 46138393
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methylpropanamide
CID 93129109
N-[3-[[cyclopropylmethyl-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-2-methoxyacetamide
CID 42817455
N-[4-(dimethylamino)-3-[[(4-fluorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 93128837
N-[3-[[[(2S)-butan-2-yl]-(4-fluorophenyl)sulfonylamino]methyl]-4-(dimethylamino)phenyl]-3,3-dimethylbutanamide
CID 93129119

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide (CID 83283202) is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide is CCCN(Cc1cc(NS(=O)(=O)CCC)ccc1N(C)C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
The InChIKey is HFJXNDJTWYRANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S2/c1-5-13-25(31(28,29)20-10-7-18(22)8-11-20)16-17-15-19(9-12-21(17)24(3)4)23-30(26,27)14-6-2/h7-12,15,23H,5-6,13-14,16H2,1-4H3.
What are the key properties of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide?
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 83283202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).