N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

C13H21N3O4S — CID 80696789

IUPACN-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-3-4-7-11(9-14)15-21(19,20)13-10(2)6-5-8-12(13)16(17)18/h5-6,8,11,15H,3-4,7,9,14H2,1-2H3
InChIKeyZNKPZBUPRRXVHJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.70
Rot. Bonds8

About N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide

N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 80696789) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID80696789
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-3-4-7-11(9-14)15-21(19,20)13-10(2)6-5-8-12(13)16(17)18/h5-6,8,11,15H,3-4,7,9,14H2,1-2H3
InChIKeyZNKPZBUPRRXVHJ-UHFFFAOYSA-N
XLogP1.70
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.70
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-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120712495
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
N-(1-aminohexan-2-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120712550
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-amino-4-methylpentan-2-yl)-2,3-dimethyl-6-nitrobenzenesulfonamide
CID 119983426
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide (CID 80696789) is N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is CCCCC(CN)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is ZNKPZBUPRRXVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-4-7-11(9-14)15-21(19,20)13-10(2)6-5-8-12(13)16(17)18/h5-6,8,11,15H,3-4,7,9,14H2,1-2H3.
What are the key properties of N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide?
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 80696789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).