N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide

C16H20N4O2S — CID 75472062

IUPACN-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCC(NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N4O2S/c1-13(15-5-3-4-14(10-15)11-17)18-7-8-19-23(21,22)16-6-9-20(2)12-16/h3-6,9-10,12-13,18-19H,7-8H2,1-2H3
InChIKeyHWILIWPHRIWEBD-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.53
Rot. Bonds7

About N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide

N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide (PubChem CID 75472062) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide
PubChem CID75472062
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide
SMILESCC(NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1
InChIInChI=1S/C16H20N4O2S/c1-13(15-5-3-4-14(10-15)11-17)18-7-8-19-23(21,22)16-6-9-20(2)12-16/h3-6,9-10,12-13,18-19H,7-8H2,1-2H3
InChIKeyHWILIWPHRIWEBD-UHFFFAOYSA-N
XLogP1.53
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
3-[1-(2-methoxyethylamino)ethyl]benzonitrile
CID 43756311
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(3-imidazol-1-ylpropylamino)ethyl]benzonitrile
CID 43773848
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[1-[2-[ethyl(propyl)amino]ethylamino]ethyl]benzonitrile
CID 103921686
3-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116828
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872695
3-[1-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]benzonitrile
CID 107094098
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide?
The IUPAC name of N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide (CID 75472062) is N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide.
What is the SMILES notation for N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide?
The canonical SMILES for N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide is CC(NCCNS(=O)(=O)c1ccn(C)c1)c1cccc(C#N)c1.
What is the InChIKey of N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide?
The InChIKey is HWILIWPHRIWEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-13(15-5-3-4-14(10-15)11-17)18-7-8-19-23(21,22)16-6-9-20(2)12-16/h3-6,9-10,12-13,18-19H,7-8H2,1-2H3.
What are the key properties of N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide?
N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide has a molecular weight of 332.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-cyanophenyl)ethylamino]ethyl]-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 75472062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).