(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide

C20H27N3O4S — CID 26430195

IUPAC(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H27N3O4S/c1-14-11-15(2)13-18(12-14)27-10-9-23(4)16(3)20(24)22-17-5-7-19(8-6-17)28(21,25)26/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)(H2,21,25,26)/t16-/m0/s1
InChIKeyGTVYBPPHFDFKEF-INIZCTEOSA-N
MW405.52 g/mol
LogP2.29
Rot. Bonds8

About (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 26430195) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
PubChem CID26430195
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C20H27N3O4S/c1-14-11-15(2)13-18(12-14)27-10-9-23(4)16(3)20(24)22-17-5-7-19(8-6-17)28(21,25)26/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)(H2,21,25,26)/t16-/m0/s1
InChIKeyGTVYBPPHFDFKEF-INIZCTEOSA-N
XLogP2.29
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 8514636
1-[2-(3,5-dimethylphenoxy)ethyl]-1-methyl-3-(4-sulfamoylphenyl)urea
CID 17417410
(2S)-2-(3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 890882
2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46508622
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139387
N-[3-(dimethylsulfamoyl)phenyl]-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 46808821
N-(3-acetamidophenyl)-2-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 86919247
3-(3,5-dimethylphenoxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55573139
2-[(2-bromophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55351564
(2S)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]-N-(4-sulfamoylphenyl)propanamide
CID 8517596
2-(3,5-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912015
4-[(1R)-1-[methyl-[2-(3-methylphenoxy)ethyl]amino]ethyl]benzenesulfonamide
CID 35887109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide (CID 26430195) is (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide is Cc1cc(C)cc(OCCN(C)[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is GTVYBPPHFDFKEF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-14-11-15(2)13-18(12-14)27-10-9-23(4)16(3)20(24)22-17-5-7-19(8-6-17)28(21,25)26/h5-8,11-13,16H,9-10H2,1-4H3,(H,22,24)(H2,21,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 405.52 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 26430195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).