N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide

C18H21N3O7S — CID 91704313

IUPACN-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O7S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19-29(26,27)18-13-15(20(22)23)8-11-17(18)21(24)25/h6-11,13,19H,2-5,12H2,1H3
InChIKeySIKHWUYEVJUFSB-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.26
Rot. Bonds11

About N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide

N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide (PubChem CID 91704313) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
PubChem CID91704313
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC NameN-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O7S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19-29(26,27)18-13-15(20(22)23)8-11-17(18)21(24)25/h6-11,13,19H,2-5,12H2,1H3
InChIKeySIKHWUYEVJUFSB-UHFFFAOYSA-N
XLogP4.26
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
1-nitro-4-octadecoxybenzene
CID 4258205
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
5-heptoxy-2-nitrobenzonitrile
CID 115501456
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[(E)-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methylideneamino]-4-nitroaniline
CID 177407664

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide?
The IUPAC name of N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide (CID 91704313) is N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide is CCCCCCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide?
The InChIKey is SIKHWUYEVJUFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-2-3-4-5-12-28-16-9-6-14(7-10-16)19-29(26,27)18-13-15(20(22)23)8-11-17(18)21(24)25/h6-11,13,19H,2-5,12H2,1H3.
What are the key properties of N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide?
N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxyphenyl)-2,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 91704313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).