N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide

C12H19N3O3S — CID 67551251

IUPACN'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1C(N)=NN
InChIInChI=1S/C12H19N3O3S/c1-3-4-7-18-11-6-5-9(19(2,16)17)8-10(11)12(13)15-14/h5-6,8H,3-4,7,14H2,1-2H3,(H2,13,15)
InChIKeyHBPKZJUEKZXDIT-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.85
Rot. Bonds6

About N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide

N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide (PubChem CID 67551251) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
PubChem CID67551251
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC NameN'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide
SMILESCCCCOc1ccc(S(C)(=O)=O)cc1C(N)=NN
InChIInChI=1S/C12H19N3O3S/c1-3-4-7-18-11-6-5-9(19(2,16)17)8-10(11)12(13)15-14/h5-6,8H,3-4,7,14H2,1-2H3,(H2,13,15)
InChIKeyHBPKZJUEKZXDIT-UHFFFAOYSA-N
XLogP0.85
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-5-methylsulfonylbenzenecarbothioamide
CID 23503178
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
2-(2-methoxyethoxy)-5-methylsulfonylbenzoic acid
CID 23503119
2-butoxy-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930175
5-amino-2-butoxybenzamide
CID 61305277
5-amino-2-butoxybenzoate
CID 23167453
2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
2-hexoxy-5-sulfamoylbenzoic acid
CID 43322679
N'-amino-2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylbenzenecarboximidamide
CID 87274597
5-methylsulfonyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 69343735
4-butoxy-3-methylbenzenesulfonamide
CID 43164510
2-[3-(4-methylsulfonylphenoxy)propoxy]benzamide
CID 51097857

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide?
The IUPAC name of N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide (CID 67551251) is N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide.
What is the SMILES notation for N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide?
The canonical SMILES for N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide is CCCCOc1ccc(S(C)(=O)=O)cc1C(N)=NN.
What is the InChIKey of N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide?
The InChIKey is HBPKZJUEKZXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-4-7-18-11-6-5-9(19(2,16)17)8-10(11)12(13)15-14/h5-6,8H,3-4,7,14H2,1-2H3,(H2,13,15).
What are the key properties of N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide?
N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide has a molecular weight of 285.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-butoxy-5-methylsulfonylbenzenecarboximidamide is sourced from PubChem (CID 67551251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).