N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

C13H19N3O4S — CID 115301303

IUPACN-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(N)C2CC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H19N3O4S/c1-8-5-11(6-13(9(8)2)16(17)18)21(19,20)15-7-12(14)10-3-4-10/h5-6,10,12,15H,3-4,7,14H2,1-2H3
InChIKeyKKBIBLQOOLMYGN-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.23
Rot. Bonds6

About N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 115301303) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID115301303
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(N)C2CC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H19N3O4S/c1-8-5-11(6-13(9(8)2)16(17)18)21(19,20)15-7-12(14)10-3-4-10/h5-6,10,12,15H,3-4,7,14H2,1-2H3
InChIKeyKKBIBLQOOLMYGN-UHFFFAOYSA-N
XLogP1.23
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.23
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

N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120582360
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-(2-amino-2-cyclopropylethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 115301370
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 115301303) is N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(N)C2CC2)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is KKBIBLQOOLMYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-5-11(6-13(9(8)2)16(17)18)21(19,20)15-7-12(14)10-3-4-10/h5-6,10,12,15H,3-4,7,14H2,1-2H3.
What are the key properties of N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115301303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).