3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide

C13H21N3O3S — CID 104850112

IUPAC3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NS(=O)(=O)CCC(C)C)c(OC)c1
InChIInChI=1S/C13H21N3O3S/c1-9(2)6-7-20(17,18)16-11-5-4-10(13(14)15)8-12(11)19-3/h4-5,8-9,16H,6-7H2,1-3H3,(H3,14,15)
InChIKeyBCUJEVWXTCJMQB-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.77
Rot. Bonds7

About 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide

3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide (PubChem CID 104850112) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide.

Molecular Properties

Compound Name3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
PubChem CID104850112
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NS(=O)(=O)CCC(C)C)c(OC)c1
InChIInChI=1S/C13H21N3O3S/c1-9(2)6-7-20(17,18)16-11-5-4-10(13(14)15)8-12(11)19-3/h4-5,8-9,16H,6-7H2,1-3H3,(H3,14,15)
InChIKeyBCUJEVWXTCJMQB-UHFFFAOYSA-N
XLogP1.77
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarboximidamide
CID 107469929
4-(cyclohexylsulfonylamino)-3-methoxybenzenecarboximidamide
CID 104850131
3-chloro-4-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107808759
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
4-(cyclopropylmethylsulfonylamino)-3-methoxybenzenecarbothioamide
CID 104849504
3-chloro-4-(3-methylbutoxy)benzenecarboximidamide
CID 61388930
3-methoxy-4-methoxysulfanylbenzenecarboximidamide
CID 142082894
3-methoxy-4-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 104849487
N-(4-carbamimidoyl-2-methoxyphenyl)-3-methylpiperidine-1-carboxamide
CID 104850100
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
3-methoxy-2-(3-methylbutylsulfonylamino)benzenecarbothioamide
CID 107468665
N-(4-chloro-2-hydroxyphenyl)-3-methylbutane-1-sulfonamide
CID 81433817

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide?
The IUPAC name of 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide (CID 104850112) is 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide.
What is the SMILES notation for 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide?
The canonical SMILES for 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide is [H]/N=C(\N)c1ccc(NS(=O)(=O)CCC(C)C)c(OC)c1.
What is the InChIKey of 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide?
The InChIKey is BCUJEVWXTCJMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9(2)6-7-20(17,18)16-11-5-4-10(13(14)15)8-12(11)19-3/h4-5,8-9,16H,6-7H2,1-3H3,(H3,14,15).
What are the key properties of 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide?
3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide has a molecular weight of 299.40 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylbutylsulfonylamino)benzenecarboximidamide is sourced from PubChem (CID 104850112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).