1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene

C17H22FN3O2S — CID 22176548

IUPAC1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene
SMILESCN(C)S(=O)(=O)NCC(C)(F)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C17H22FN3O2S/c1-17(18,12-20-24(22,23)21(2)3)15-9-7-13(8-10-15)14-5-4-6-16(19)11-14/h4-11,20H,12,19H2,1-3H3
InChIKeyXJFVXJOUKLHZHR-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.52
Rot. Bonds6

About 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene

1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene (PubChem CID 22176548) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene.

Molecular Properties

Compound Name1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene
PubChem CID22176548
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene
SMILESCN(C)S(=O)(=O)NCC(C)(F)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C17H22FN3O2S/c1-17(18,12-20-24(22,23)21(2)3)15-9-7-13(8-10-15)14-5-4-6-16(19)11-14/h4-11,20H,12,19H2,1-3H3
InChIKeyXJFVXJOUKLHZHR-UHFFFAOYSA-N
XLogP2.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene?
The IUPAC name of 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene (CID 22176548) is 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene.
What is the SMILES notation for 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene?
The canonical SMILES for 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene is CN(C)S(=O)(=O)NCC(C)(F)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene?
The InChIKey is XJFVXJOUKLHZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-17(18,12-20-24(22,23)21(2)3)15-9-7-13(8-10-15)14-5-4-6-16(19)11-14/h4-11,20H,12,19H2,1-3H3.
What are the key properties of 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene?
1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene has a molecular weight of 351.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-[1-(dimethylsulfamoylamino)-2-fluoropropan-2-yl]phenyl]benzene is sourced from PubChem (CID 22176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).