N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide

C10H11N3O4S — CID 55102339

IUPACN-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESN#CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c11-6-3-7-12-18(16,17)8-9-4-1-2-5-10(9)13(14)15/h1-2,4-5,12H,3,7-8H2
InChIKeyLALQSPSQXMUOEP-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.93
Rot. Bonds6

About N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide

N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 55102339) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
PubChem CID55102339
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
SMILESN#CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c11-6-3-7-12-18(16,17)8-9-4-1-2-5-10(9)13(14)15/h1-2,4-5,12H,3,7-8H2
InChIKeyLALQSPSQXMUOEP-UHFFFAOYSA-N
XLogP0.93
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
4-[(2-nitrophenyl)methylsulfonylamino]butanoic acid
CID 62021246
1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-(2-cyanoethyl)-1-(2-nitrophenyl)-N-propan-2-ylmethanesulfonamide
CID 62020510
N-(2-cyanoethyl)-1-phenylmethanesulfonamide
CID 3754480
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(2-cyanoethyl)-N-cyclopropyl-1-(2-nitrophenyl)methanesulfonamide
CID 62020689
N-(1,3-dihydroxypropan-2-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 65314292

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide (CID 55102339) is N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide is N#CCCNS(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is LALQSPSQXMUOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c11-6-3-7-12-18(16,17)8-9-4-1-2-5-10(9)13(14)15/h1-2,4-5,12H,3,7-8H2.
What are the key properties of N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide?
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 269.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 55102339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).