N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride

C12H19ClN2O3S — CID 119973412

IUPACN-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCNC)c1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-3-12(15)10-5-4-6-11(9-10)18(16,17)14-8-7-13-2;/h4-6,9,13-14H,3,7-8H2,1-2H3;1H
InChIKeyMBTZFJYNVFFSTF-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.20
Rot. Bonds7

About N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride

N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride (PubChem CID 119973412) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
PubChem CID119973412
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC NameN-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
SMILESCCC(=O)c1cccc(S(=O)(=O)NCCNC)c1.Cl
InChIInChI=1S/C12H18N2O3S.ClH/c1-3-12(15)10-5-4-6-11(9-10)18(16,17)14-8-7-13-2;/h4-6,9,13-14H,3,7-8H2,1-2H3;1H
InChIKeyMBTZFJYNVFFSTF-UHFFFAOYSA-N
XLogP1.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-[2-(dimethylamino)ethyl]-3-propanoylbenzenesulfonamide
CID 39384795
3-[(3-propanoylphenyl)sulfonylamino]propanamide
CID 60873632
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-propanoylbenzenesulfonamide
CID 103834766
N-(3-methylbut-2-enyl)-3-propanoylbenzenesulfonamide
CID 103526960
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride (CID 119973412) is N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride is CCC(=O)c1cccc(S(=O)(=O)NCCNC)c1.Cl.
What is the InChIKey of N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride?
The InChIKey is MBTZFJYNVFFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.ClH/c1-3-12(15)10-5-4-6-11(9-10)18(16,17)14-8-7-13-2;/h4-6,9,13-14H,3,7-8H2,1-2H3;1H.
What are the key properties of N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride?
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride has a molecular weight of 306.82 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119973412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).