4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide

C16H23N3O4S — CID 9291909

IUPAC4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide
SMILESCCC1=C(C)CN([C@@H](O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C16H23N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7,16,18,21H,3,8-10H2,1-2H3,(H2,17,22,23)/t16-/m0/s1
InChIKeyQVACVXSDJMOBPS-INIZCTEOSA-N
MW353.44 g/mol
LogP0.31
Rot. Bonds7

About 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide

4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide (PubChem CID 9291909) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide
PubChem CID9291909
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide
SMILESCCC1=C(C)CN([C@@H](O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C16H23N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7,16,18,21H,3,8-10H2,1-2H3,(H2,17,22,23)/t16-/m0/s1
InChIKeyQVACVXSDJMOBPS-INIZCTEOSA-N
XLogP0.31
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-sulfamoylphenyl)ethylamino]butanoic acid
CID 115353272
methyl 2-[2-(4-sulfamoylphenyl)ethylamino]butanoate
CID 115353271
4-ethyl-3-methyl-5-oxo-N-[2-(4-pyrrol-1-ylsulfonylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 166444899
(2S)-2-amino-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 22690659
4-[2-(benzhydrylamino)ethyl]benzenesulfonamide
CID 7998765
ethyl 4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108989656
N-butan-2-yl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 108993382
6-methyl-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1H-isoindole-2-carboxamide
CID 21162372
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
4-ethyl-3-methyl-5-oxo-N-[2-(2-sulfamoylphenyl)ethyl]-2H-pyrrole-1-carboxamide
CID 163202805
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110839448

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide (CID 9291909) is 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide is CCC1=C(C)CN([C@@H](O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide?
The InChIKey is QVACVXSDJMOBPS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-14-11(2)10-19(15(14)20)16(21)18-9-8-12-4-6-13(7-5-12)24(17,22)23/h4-7,16,18,21H,3,8-10H2,1-2H3,(H2,17,22,23)/t16-/m0/s1.
What are the key properties of 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide?
4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide has a molecular weight of 353.44 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(S)-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-hydroxymethyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 9291909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).