N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide

C21H29N3O3S — CID 46455661

IUPACN-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)24(3)15-19-7-5-4-6-18(19)14-23-21(25)13-10-17-8-11-20(12-9-17)28(22,26)27/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,23,25)(H2,22,26,27)
InChIKeyANCGASXBRBZJDG-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.42
Rot. Bonds9

About N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide

N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide (PubChem CID 46455661) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound NameN-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide
PubChem CID46455661
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide
SMILESCC(C)N(C)Cc1ccccc1CNC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)24(3)15-19-7-5-4-6-18(19)14-23-21(25)13-10-17-8-11-20(12-9-17)28(22,26)27/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,23,25)(H2,22,26,27)
InChIKeyANCGASXBRBZJDG-UHFFFAOYSA-N
XLogP2.42
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564545
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide
CID 41438320
3-(2,4-dimethylphenyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]propanamide
CID 46470304
2-(4-bromophenyl)-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]acetamide
CID 46470222
3-(4-sulfamoylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34554888
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 31640298
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-naphthalen-2-ylacetamide
CID 46455853
N-ethyl-3-(4-sulfamoylphenyl)propanamide
CID 47109333
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
3-[(2-bromophenyl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 55482671
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide?
The IUPAC name of N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide (CID 46455661) is N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide is CC(C)N(C)Cc1ccccc1CNC(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide?
The InChIKey is ANCGASXBRBZJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16(2)24(3)15-19-7-5-4-6-18(19)14-23-21(25)13-10-17-8-11-20(12-9-17)28(22,26)27/h4-9,11-12,16H,10,13-15H2,1-3H3,(H,23,25)(H2,22,26,27).
What are the key properties of N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide?
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide has a molecular weight of 403.55 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 46455661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).