N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide

C12H19N3O4S — CID 65192608

IUPACN-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCCCC(CN)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H19N3O4S/c1-3-5-10(8-13)14-20(18,19)12-7-4-6-11(9(12)2)15(16)17/h4,6-7,10,14H,3,5,8,13H2,1-2H3
InChIKeyUDGPGFFEMJQEFP-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.31
Rot. Bonds7

About N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide

N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide (PubChem CID 65192608) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
PubChem CID65192608
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
SMILESCCCC(CN)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H19N3O4S/c1-3-5-10(8-13)14-20(18,19)12-7-4-6-11(9(12)2)15(16)17/h4,6-7,10,14H,3,5,8,13H2,1-2H3
InChIKeyUDGPGFFEMJQEFP-UHFFFAOYSA-N
XLogP1.31
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.31
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-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120712495
3-amino-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 62118151
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
3-(aminomethyl)-2-methyl-N-octan-4-ylbenzenesulfonamide
CID 106094704
2-methyl-N-[(1S)-2-methylsulfonyl-1-phenylethyl]-3-nitrobenzenesulfonamide
CID 97002285
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
4-amino-N-hexan-3-yl-2-nitrobenzenesulfonamide
CID 62145819
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide (CID 65192608) is N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide is CCCC(CN)NS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide?
The InChIKey is UDGPGFFEMJQEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-5-10(8-13)14-20(18,19)12-7-4-6-11(9(12)2)15(16)17/h4,6-7,10,14H,3,5,8,13H2,1-2H3.
What are the key properties of N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide?
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 65192608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).