N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide

C22H30FN3O3S — CID 42816411

IUPACN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2cccc(F)c2)C(C)C)c1
InChIInChI=1S/C22H30FN3O3S/c1-6-12-30(28,29)24-20-10-11-21(25(4)5)18(14-20)15-26(16(2)3)22(27)17-8-7-9-19(23)13-17/h7-11,13-14,16,24H,6,12,15H2,1-5H3
InChIKeyURGZMYCFAMONFD-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.09
Rot. Bonds9

About N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide

N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide (PubChem CID 42816411) has the molecular formula C22H30FN3O3S and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
PubChem CID42816411
Molecular FormulaC22H30FN3O3S
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC NameN-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide
SMILESCCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2cccc(F)c2)C(C)C)c1
InChIInChI=1S/C22H30FN3O3S/c1-6-12-30(28,29)24-20-10-11-21(25(4)5)18(14-20)15-26(16(2)3)22(27)17-8-7-9-19(23)13-17/h7-11,13-14,16,24H,6,12,15H2,1-5H3
InChIKeyURGZMYCFAMONFD-UHFFFAOYSA-N
XLogP4.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
2-chloro-N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 93128364
N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N,N-dimethyl-3-(propylsulfonylamino)benzamide
CID 46449543
N-ethyl-3-fluoro-N-propan-2-ylbenzamide;methane
CID 142548394
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 93128984
N-[(2-fluorophenyl)methyl]-N-methyl-3-(propylsulfonylamino)benzamide
CID 37137902
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-4-fluoro-N-propylbenzenesulfonamide
CID 83283202
1-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-3-(3-fluorophenyl)-1-(3-methylbutan-2-yl)urea
CID 46138517
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide (CID 42816411) is N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide is CCCS(=O)(=O)Nc1ccc(N(C)C)c(CN(C(=O)c2cccc(F)c2)C(C)C)c1.
What is the InChIKey of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
The InChIKey is URGZMYCFAMONFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3S/c1-6-12-30(28,29)24-20-10-11-21(25(4)5)18(14-20)15-26(16(2)3)22(27)17-8-7-9-19(23)13-17/h7-11,13-14,16,24H,6,12,15H2,1-5H3.
What are the key properties of N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide?
N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide has a molecular weight of 435.57 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-5-(propylsulfonylamino)phenyl]methyl]-3-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42816411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).