N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide

C14H23N3O4S — CID 120712495

IUPACN-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C14H23N3O4S/c1-4-5-6-12(9-15)16-22(20,21)14-8-13(17(18)19)10(2)7-11(14)3/h7-8,12,16H,4-6,9,15H2,1-3H3
InChIKeyVGRKMESOIRZHOE-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.01
Rot. Bonds8

About N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide

N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 120712495) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID120712495
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC NameN-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCCCCC(CN)NS(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C14H23N3O4S/c1-4-5-6-12(9-15)16-22(20,21)14-8-13(17(18)19)10(2)7-11(14)3/h7-8,12,16H,4-6,9,15H2,1-3H3
InChIKeyVGRKMESOIRZHOE-UHFFFAOYSA-N
XLogP2.01
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.01
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)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119992978
N-(1-aminohexan-2-yl)-3-methoxy-4-nitrobenzenesulfonamide
CID 119993030
N-(1-aminohexan-2-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 86813393
N-(1-aminopentan-2-yl)-2-methyl-3-nitrobenzenesulfonamide
CID 65192608
N-(1-aminopentan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 65193073
N-(1-aminohexan-2-yl)-5-nitroquinoline-8-sulfonamide
CID 120712483
ethyl 5-(1-aminohexan-2-ylsulfamoyl)-2-methyl-3-nitrobenzoate
CID 119993010
N-(1-amino-2-methylpropan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide
CID 120709178
N-(1-aminohexan-2-yl)-2-fluoro-3-methylbenzenesulfonamide
CID 120712550
N-(1-aminohexan-2-yl)-6-nitropyridine-3-sulfonamide
CID 80696978

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide (CID 120712495) is N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide is CCCCC(CN)NS(=O)(=O)c1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is VGRKMESOIRZHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-5-6-12(9-15)16-22(20,21)14-8-13(17(18)19)10(2)7-11(14)3/h7-8,12,16H,4-6,9,15H2,1-3H3.
What are the key properties of N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide?
N-(1-aminohexan-2-yl)-2,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 2.01, 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)-2,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120712495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).