N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide

C12H17N3O4S — CID 103352843

IUPACN-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNC1(CNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H17N3O4S/c13-12(6-3-7-12)9-14-20(18,19)8-10-4-1-2-5-11(10)15(16)17/h1-2,4-5,14H,3,6-9,13H2
InChIKeyGMSOHWPMFPPWHF-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.90
Rot. Bonds6

About N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide

N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide (PubChem CID 103352843) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
PubChem CID103352843
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide
SMILESNC1(CNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H17N3O4S/c13-12(6-3-7-12)9-14-20(18,19)8-10-4-1-2-5-11(10)15(16)17/h1-2,4-5,14H,3,6-9,13H2
InChIKeyGMSOHWPMFPPWHF-UHFFFAOYSA-N
XLogP0.90
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
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

1-(2-nitrophenyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 3734550
N-(2-amino-2-ethylbutyl)-1-(2-nitrophenyl)methanesulfonamide
CID 115305942
1-[2-(2-nitrophenyl)ethyl]cyclopentan-1-amine
CID 65020410
2-[(2-nitrophenyl)methylsulfonylamino]acetamide
CID 64591767
N-[2-(ethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 62664934
N-(2-cyclopropylethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 75484910
N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[(1-methylcyclobutyl)methyl]-1-(2-nitrophenyl)methanamine
CID 103735801
N-[2-(dimethylamino)ethyl]-1-(2-nitrophenyl)methanesulfonamide
CID 133061058
N-(2-cyanoethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 55102339
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
N-(azetidin-3-yl)-1-(2-nitrophenyl)methanesulfonamide
CID 66185393

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide (CID 103352843) is N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide is NC1(CNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
The InChIKey is GMSOHWPMFPPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c13-12(6-3-7-12)9-14-20(18,19)8-10-4-1-2-5-11(10)15(16)17/h1-2,4-5,14H,3,6-9,13H2.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide?
N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-1-(2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 103352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).