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

C13H22ClN3O3S — CID 106074909

IUPAC5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
SMILESCOc1c(CNC(C)C)cc(Cl)cc1S(=O)(=O)NN(C)C
InChIInChI=1S/C13H22ClN3O3S/c1-9(2)15-8-10-6-11(14)7-12(13(10)20-5)21(18,19)16-17(3)4/h6-7,9,15-16H,8H2,1-5H3
InChIKeyWKXLWICVQUTQMW-UHFFFAOYSA-N
MW335.86 g/mol
LogP1.60
Rot. Bonds7

About 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide

5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide (PubChem CID 106074909) has the molecular formula C13H22ClN3O3S and a molecular weight of 335.86 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
PubChem CID106074909
Molecular FormulaC13H22ClN3O3S
Molecular Weight335.86 g/mol
Exact Mass335.11
IUPAC Name5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
SMILESCOc1c(CNC(C)C)cc(Cl)cc1S(=O)(=O)NN(C)C
InChIInChI=1S/C13H22ClN3O3S/c1-9(2)15-8-10-6-11(14)7-12(13(10)20-5)21(18,19)16-17(3)4/h6-7,9,15-16H,8H2,1-5H3
InChIKeyWKXLWICVQUTQMW-UHFFFAOYSA-N
XLogP1.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide
CID 106074659
5-chloro-N,2-dimethyl-N-propan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82879348
5-chloro-2-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701487
5-chloro-N-(2-methoxyethyl)-2-methyl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 82879383
N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
2,5-dichloro-3-[(cyclopropylamino)methyl]-N',N'-dimethylbenzenesulfonohydrazide
CID 106074660
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102701324
3-(aminomethyl)-5-chloro-2-methoxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053865
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 104664930
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The IUPAC name of 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide (CID 106074909) is 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide.
What is the SMILES notation for 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The canonical SMILES for 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide is COc1c(CNC(C)C)cc(Cl)cc1S(=O)(=O)NN(C)C.
What is the InChIKey of 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
The InChIKey is WKXLWICVQUTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O3S/c1-9(2)15-8-10-6-11(14)7-12(13(10)20-5)21(18,19)16-17(3)4/h6-7,9,15-16H,8H2,1-5H3.
What are the key properties of 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide?
5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide has a molecular weight of 335.86 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N',N'-dimethyl-3-[(propan-2-ylamino)methyl]benzenesulfonohydrazide is sourced from PubChem (CID 106074909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).