N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide

C12H17N3O4S — CID 62664979

IUPACN-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC1CC1
InChIInChI=1S/C12H17N3O4S/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-8-7-13-10-5-6-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyLKSLWZYYBNPJKM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.93
Rot. Bonds7

About N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide

N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 62664979) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
PubChem CID62664979
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC1CC1
InChIInChI=1S/C12H17N3O4S/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-8-7-13-10-5-6-10/h2-4,10,13-14H,5-8H2,1H3
InChIKeyLKSLWZYYBNPJKM-UHFFFAOYSA-N
XLogP0.93
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
2-methyl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 35289468
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119987233
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
3-chloro-N-[3-(cyclopropylamino)propyl]-2-methylbenzenesulfonamide
CID 43598659

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide (CID 62664979) is N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)NCCNC1CC1.
What is the InChIKey of N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LKSLWZYYBNPJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-9-11(15(16)17)3-2-4-12(9)20(18,19)14-8-7-13-10-5-6-10/h2-4,10,13-14H,5-8H2,1H3.
What are the key properties of N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide?
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62664979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).