1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C14H22BrN3O3S — CID 111763793

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NC(C)COC
InChIInChI=1S/C14H22BrN3O3S/c1-11(10-21-3)18-14(16-2)17-8-9-22(19,20)13-6-4-12(15)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyPZPCNIYDHRLICI-UHFFFAOYSA-N
MW392.32 g/mol
LogP1.42
Rot. Bonds7

About 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111763793) has the molecular formula C14H22BrN3O3S and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111763793
Molecular FormulaC14H22BrN3O3S
Molecular Weight392.32 g/mol
Exact Mass391.06
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NC(C)COC
InChIInChI=1S/C14H22BrN3O3S/c1-11(10-21-3)18-14(16-2)17-8-9-22(19,20)13-6-4-12(15)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18)
InChIKeyPZPCNIYDHRLICI-UHFFFAOYSA-N
XLogP1.42
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
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

1-(2-ethylsulfonylethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234643
1-[2-(4-bromophenyl)sulfonylethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111759282
1-(1-methoxypropan-2-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111235949
1-benzyl-3-[2-(4-bromophenyl)sulfonylethyl]-2-methylguanidine
CID 111758626
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
1-[2-(4-bromophenyl)sulfonylethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761911
1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234418
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759721
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
N-[2-(4-bromophenyl)sulfonylethyl]-2-methoxyethanamine
CID 103603052
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-[2-(4-bromophenyl)sulfonylethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111768260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111763793) is 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is C/N=C(/NCCS(=O)(=O)c1ccc(Br)cc1)NC(C)COC.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is PZPCNIYDHRLICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O3S/c1-11(10-21-3)18-14(16-2)17-8-9-22(19,20)13-6-4-12(15)5-7-13/h4-7,11H,8-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 392.32 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111763793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).