3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide

C12H18N2O5S — CID 107896275

IUPAC3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
SMILESCCCC(C)Oc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O5S/c1-4-5-9(3)19-12-8(2)6-10(14(15)16)7-11(12)20(13,17)18/h6-7,9H,4-5H2,1-3H3,(H2,13,17,18)
InChIKeyLZRXSNBSUMJHEU-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.12
Rot. Bonds6

About 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide

3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide (PubChem CID 107896275) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
PubChem CID107896275
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
SMILESCCCC(C)Oc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H18N2O5S/c1-4-5-9(3)19-12-8(2)6-10(14(15)16)7-11(12)20(13,17)18/h6-7,9H,4-5H2,1-3H3,(H2,13,17,18)
InChIKeyLZRXSNBSUMJHEU-UHFFFAOYSA-N
XLogP2.12
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.12
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

3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
2-fluoro-5-nitro-4-pentan-2-yloxybenzenesulfonamide
CID 107896255
2,5-dimethyl-4-pentan-2-yloxybenzenesulfonamide
CID 107896256
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
2-amino-4-pentan-2-yloxybenzenesulfonamide
CID 102980405
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
(3-nitro-5-pentan-2-yloxyphenyl)hydrazine
CID 102989748
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
2-amino-6-methyl-4-nitrobenzenesulfonamide
CID 142791442

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide (CID 107896275) is 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide is CCCC(C)Oc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide?
The InChIKey is LZRXSNBSUMJHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-4-5-9(3)19-12-8(2)6-10(14(15)16)7-11(12)20(13,17)18/h6-7,9H,4-5H2,1-3H3,(H2,13,17,18).
What are the key properties of 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide?
3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 107896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).