N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide

C26H38N2O5S — CID 19681044

IUPACN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(C)(C)CC)c1
InChIInChI=1S/C26H38N2O5S/c1-7-25(3,4)20-15-16-23(21(19-20)26(5,6)8-2)33-18-12-11-17-27-34(31,32)24-14-10-9-13-22(24)28(29)30/h9-10,13-16,19,27H,7-8,11-12,17-18H2,1-6H3
InChIKeyPDOFFUXRBMKELM-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.11
Rot. Bonds13

About N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide (PubChem CID 19681044) has the molecular formula C26H38N2O5S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
PubChem CID19681044
Molecular FormulaC26H38N2O5S
Molecular Weight490.67 g/mol
Exact Mass490.25
IUPAC NameN-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide
SMILESCCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(C)(C)CC)c1
InChIInChI=1S/C26H38N2O5S/c1-7-25(3,4)20-15-16-23(21(19-20)26(5,6)8-2)33-18-12-11-17-27-34(31,32)24-14-10-9-13-22(24)28(29)30/h9-10,13-16,19,27H,7-8,11-12,17-18H2,1-6H3
InChIKeyPDOFFUXRBMKELM-UHFFFAOYSA-N
XLogP6.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2,5-dimethoxybenzenesulfonamide
CID 19681035
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-hydrazinylbenzenesulfonamide
CID 70362253
3-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-methoxybenzenesulfonamide
CID 4191630
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]methanesulfonamide;methane
CID 158846355
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
N-[2-(ethylamino)ethyl]-2-nitrobenzenesulfonamide;hydrochloride
CID 119973415
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 3836632
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
2-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 2302768

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide (CID 19681044) is N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide is CCC(C)(C)c1ccc(OCCCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])c(C(C)(C)CC)c1.
What is the InChIKey of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide?
The InChIKey is PDOFFUXRBMKELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O5S/c1-7-25(3,4)20-15-16-23(21(19-20)26(5,6)8-2)33-18-12-11-17-27-34(31,32)24-14-10-9-13-22(24)28(29)30/h9-10,13-16,19,27H,7-8,11-12,17-18H2,1-6H3.
What are the key properties of N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide?
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide has a molecular weight of 490.67 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19681044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).