N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 65193073

IUPACN-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-4-9(8-13)14-21(18,19)12-6-5-10(20-2)7-11(12)15(16)17/h5-7,9,14H,3-4,8,13H2,1-2H3
InChIKeyDDXBOYFXLUUIRJ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.01
Rot. Bonds8

About N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide

N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 65193073) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID65193073
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-3-4-9(8-13)14-21(18,19)12-6-5-10(20-2)7-11(12)15(16)17/h5-7,9,14H,3-4,8,13H2,1-2H3
InChIKeyDDXBOYFXLUUIRJ-UHFFFAOYSA-N
XLogP1.01
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
4-methoxy-2-nitro-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994519
N-(1-aminohexan-2-yl)-2-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 120712542
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide (CID 65193073) is N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is CCCC(CN)NS(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is DDXBOYFXLUUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-4-9(8-13)14-21(18,19)12-6-5-10(20-2)7-11(12)15(16)17/h5-7,9,14H,3-4,8,13H2,1-2H3.
What are the key properties of N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 65193073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).