N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide

C12H21N3O2S — CID 114141820

IUPACN',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
SMILESCC(C)NCc1cccc(S(=O)(=O)NN(C)C)c1
InChIInChI=1S/C12H21N3O2S/c1-10(2)13-9-11-6-5-7-12(8-11)18(16,17)14-15(3)4/h5-8,10,13-14H,9H2,1-4H3
InChIKeyGQIJACJSZTZUBK-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.94
Rot. Bonds6

About N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide

N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide (PubChem CID 114141820) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide.

Molecular Properties

Compound NameN',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
PubChem CID114141820
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
SMILESCC(C)NCc1cccc(S(=O)(=O)NN(C)C)c1
InChIInChI=1S/C12H21N3O2S/c1-10(2)13-9-11-6-5-7-12(8-11)18(16,17)14-15(3)4/h5-8,10,13-14H,9H2,1-4H3
InChIKeyGQIJACJSZTZUBK-UHFFFAOYSA-N
XLogP0.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
N-(2-methyl-2-methylsulfanylpropyl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106080889
3-[(propan-2-ylamino)methyl]-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 106071641
N-methyl-N-(oxolan-3-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82748703
N-[1-(dimethylamino)propan-2-yl]-3-(ethylaminomethyl)benzenesulfonamide
CID 106074311
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 47620145
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
N,N-dimethyl-3-[3-[(propan-2-ylamino)methyl]phenoxy]aniline
CID 63942132
3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 35395491
N-methyl-3-[[[(1S)-1-phenylpropyl]amino]methyl]benzenesulfonamide
CID 95624419
N-[[3-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-2-amine
CID 103541326

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The IUPAC name of N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide (CID 114141820) is N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide.
What is the SMILES notation for N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The canonical SMILES for N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide is CC(C)NCc1cccc(S(=O)(=O)NN(C)C)c1.
What is the InChIKey of N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The InChIKey is GQIJACJSZTZUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-10(2)13-9-11-6-5-7-12(8-11)18(16,17)14-15(3)4/h5-8,10,13-14H,9H2,1-4H3.
What are the key properties of N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide has a molecular weight of 271.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide is sourced from PubChem (CID 114141820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).