N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide

C18H23N3O4S — CID 122231255

IUPACN-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide
SMILESCCCCC(C)(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C18H23N3O4S/c1-3-4-12-18(2,17-11-7-8-13-19-17)14-20-26(24,25)16-10-6-5-9-15(16)21(22)23/h5-11,13,20H,3-4,12,14H2,1-2H3
InChIKeyZCPSHRQTEIASBQ-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.42
Rot. Bonds9

About N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide

N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide (PubChem CID 122231255) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide
PubChem CID122231255
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC NameN-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide
SMILESCCCCC(C)(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C18H23N3O4S/c1-3-4-12-18(2,17-11-7-8-13-19-17)14-20-26(24,25)16-10-6-5-9-15(16)21(22)23/h5-11,13,20H,3-4,12,14H2,1-2H3
InChIKeyZCPSHRQTEIASBQ-UHFFFAOYSA-N
XLogP3.42
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
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-(2-hydroxy-2-methylpentyl)-2-nitrobenzenesulfonamide
CID 103835318
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-(2-methylpentyl)-2-nitrobenzenesulfonamide
CID 11380631
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-(3-ethenylidene-2-methylheptyl)-2-nitrobenzenesulfonamide
CID 11035145
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
2-nitro-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 41083773
N-(2-butylphenyl)-2-nitrobenzenesulfonamide
CID 22774386
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
1-(5-methyldodecan-5-yl)-2-nitrobenzene
CID 134225641
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide (CID 122231255) is N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide is CCCCC(C)(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide?
The InChIKey is ZCPSHRQTEIASBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-3-4-12-18(2,17-11-7-8-13-19-17)14-20-26(24,25)16-10-6-5-9-15(16)21(22)23/h5-11,13,20H,3-4,12,14H2,1-2H3.
What are the key properties of N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide?
N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide has a molecular weight of 377.47 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-pyridin-2-ylhexyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 122231255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).