1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide

C12H17N3O2S — CID 63225184

IUPAC1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3O2S/c1-10(7-8-13)15(2)18(16,17)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3
InChIKeyIOFHFJSUQHRPOX-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.33
Rot. Bonds5

About 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide

1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide (PubChem CID 63225184) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide
PubChem CID63225184
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)Cc1ccc(N)cc1
InChIInChI=1S/C12H17N3O2S/c1-10(7-8-13)15(2)18(16,17)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3
InChIKeyIOFHFJSUQHRPOX-UHFFFAOYSA-N
XLogP1.33
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
N-(1-aminopropan-2-yl)-N-methyl-1-phenylmethanesulfonamide;hydrochloride
CID 119982693
1-(4-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 55139513
N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63222153
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylbutanamide
CID 104502599
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
N-[(4-aminophenyl)methyl]-N-propan-2-ylethanesulfonamide
CID 43460051
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
CID 61116214
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide (CID 63225184) is 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide is CC(CC#N)N(C)S(=O)(=O)Cc1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide?
The InChIKey is IOFHFJSUQHRPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-10(7-8-13)15(2)18(16,17)9-11-3-5-12(14)6-4-11/h3-6,10H,7,9,14H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide?
1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide has a molecular weight of 267.35 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 63225184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).