3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide

C21H28N2O3S — CID 110313954

IUPAC3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide
SMILESCc1ccc(C(C(=O)NCCCc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-15(2)20(18-10-6-16(3)7-11-18)21(24)23-14-4-5-17-8-12-19(13-9-17)27(22,25)26/h6-13,15,20H,4-5,14H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyCXXZEBMUKRHXTN-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.13
Rot. Bonds8

About 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide

3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide (PubChem CID 110313954) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide
PubChem CID110313954
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide
SMILESCc1ccc(C(C(=O)NCCCc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIInChI=1S/C21H28N2O3S/c1-15(2)20(18-10-6-16(3)7-11-18)21(24)23-14-4-5-17-8-12-19(13-9-17)27(22,25)26/h6-13,15,20H,4-5,14H2,1-3H3,(H,23,24)(H2,22,25,26)
InChIKeyCXXZEBMUKRHXTN-UHFFFAOYSA-N
XLogP3.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60905744
2-(4-methoxyphenyl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 110316930
3-(4-chlorophenyl)-2-methyl-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 110310771
2-methyl-N-[3-(4-methylphenyl)propyl]propanamide
CID 56920541
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
N-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]propanamide
CID 109019770
N-[1-(4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methylamino]acetamide
CID 50957640
4-[3-(propan-2-ylsulfonylamino)propyl]benzenesulfonamide
CID 60906181
5-amino-2-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 104684895
3,3,3-trifluoro-N-[3-(4-sulfamoylphenyl)propyl]propanamide
CID 60906071
(2S)-2-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 119322585

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide (CID 110313954) is 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide is Cc1ccc(C(C(=O)NCCCc2ccc(S(N)(=O)=O)cc2)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide?
The InChIKey is CXXZEBMUKRHXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-15(2)20(18-10-6-16(3)7-11-18)21(24)23-14-4-5-17-8-12-19(13-9-17)27(22,25)26/h6-13,15,20H,4-5,14H2,1-3H3,(H,23,24)(H2,22,25,26).
What are the key properties of 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide?
3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide has a molecular weight of 388.53 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-N-[3-(4-sulfamoylphenyl)propyl]butanamide is sourced from PubChem (CID 110313954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).