N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide

C9H14N2O4S — CID 163604247

IUPACN,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
SMILESCNS(=O)(=O)C1(C)CC([N+](=O)[O-])=CC=C1C
InChIInChI=1S/C9H14N2O4S/c1-7-4-5-8(11(12)13)6-9(7,2)16(14,15)10-3/h4-5,10H,6H2,1-3H3
InChIKeyHAJRZGYAHXUABI-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.80
Rot. Bonds3

About N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide

N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide (PubChem CID 163604247) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
PubChem CID163604247
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC NameN,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
SMILESCNS(=O)(=O)C1(C)CC([N+](=O)[O-])=CC=C1C
InChIInChI=1S/C9H14N2O4S/c1-7-4-5-8(11(12)13)6-9(7,2)16(14,15)10-3/h4-5,10H,6H2,1-3H3
InChIKeyHAJRZGYAHXUABI-UHFFFAOYSA-N
XLogP0.80
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
5-chloro-1,5-dimethyl-4-nitrocyclohexa-1,3-diene
CID 152766124
4-fluoro-4,5-dimethyl-1,5-dinitrocyclohexene
CID 163806189
5,5-dimethyl-2-nitrocyclohex-2-en-1-one
CID 15176518
1-N-methyl-5-nitro-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide (CID 163604247) is N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide is CNS(=O)(=O)C1(C)CC([N+](=O)[O-])=CC=C1C.
What is the InChIKey of N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is HAJRZGYAHXUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7-4-5-8(11(12)13)6-9(7,2)16(14,15)10-3/h4-5,10H,6H2,1-3H3.
What are the key properties of N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide?
N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 246.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 163604247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).