3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride

C20H28ClN3O3S — CID 120609935

IUPAC3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-15(2)23-27(25,26)14-18-9-4-3-8-17(18)13-22-20(24)12-11-16-7-5-6-10-19(16)21;/h3-10,15,23H,11-14,21H2,1-2H3,(H,22,24);1H
InChIKeyYZGGCHPBSVYZHP-UHFFFAOYSA-N
MW425.98 g/mol
LogP2.77
Rot. Bonds9

About 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 120609935) has the molecular formula C20H28ClN3O3S and a molecular weight of 425.98 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
PubChem CID120609935
Molecular FormulaC20H28ClN3O3S
Molecular Weight425.98 g/mol
Exact Mass425.15
IUPAC Name3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl
InChIInChI=1S/C20H27N3O3S.ClH/c1-15(2)23-27(25,26)14-18-9-4-3-8-17(18)13-22-20(24)12-11-16-7-5-6-10-19(16)21;/h3-10,15,23H,11-14,21H2,1-2H3,(H,22,24);1H
InChIKeyYZGGCHPBSVYZHP-UHFFFAOYSA-N
XLogP2.77
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.98
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120611481
2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 119307081
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 119307074
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
3-(4-fluorophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 18121351
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
2-cyclopentyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 18121313
3-(2-aminophenyl)-N-[[3-(methylsulfonylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609991
1-naphthalen-1-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 24616463
3-(4-methoxyphenyl)sulfanyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 34566091
1-phenyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 17405433
3-(2-aminophenyl)-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120609340

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride (CID 120609935) is 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride is CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCc1ccccc1N.Cl.
What is the InChIKey of 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is YZGGCHPBSVYZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.ClH/c1-15(2)23-27(25,26)14-18-9-4-3-8-17(18)13-22-20(24)12-11-16-7-5-6-10-19(16)21;/h3-10,15,23H,11-14,21H2,1-2H3,(H,22,24);1H.
What are the key properties of 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 425.98 g/mol, XLogP of 2.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 120609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).