N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide

C12H15N3O4S — CID 47402468

IUPACN-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-10(7-13)8-14(2)20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10H,8-9H2,1-2H3
InChIKeyXJRWSHLGHHTYCA-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.52
Rot. Bonds6

About N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide

N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 47402468) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
PubChem CID47402468
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c1-10(7-13)8-14(2)20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10H,8-9H2,1-2H3
InChIKeyXJRWSHLGHHTYCA-UHFFFAOYSA-N
XLogP1.52
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide
CID 79648197
1-(4-cyanophenyl)-N-methyl-N-(2-methylpropyl)methanesulfonamide
CID 43272243
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
1-(2-cyanopropyl)-1-methyl-3-(4-nitrophenyl)urea
CID 54946123
1-bromo-N-(2-cyanopropyl)-N-methylmethanesulfonamide
CID 83085313
2-amino-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzenesulfonamide
CID 62151323
2-methyl-2-[methyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoic acid
CID 62819052
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 55913663

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide (CID 47402468) is N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide is CC(C#N)CN(C)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is XJRWSHLGHHTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-10(7-13)8-14(2)20(18,19)9-11-3-5-12(6-4-11)15(16)17/h3-6,10H,8-9H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide?
N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-methyl-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 47402468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).