N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide

C14H23N3O4S — CID 120712282

IUPACN-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4S/c1-10-6-7-11(2)13(12(10)17(18)19)22(20,21)16(5)9-14(3,4)8-15/h6-7H,8-9,15H2,1-5H3
InChIKeyGOAQBUNCALICMQ-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.82
Rot. Bonds6

About N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide (PubChem CID 120712282) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
PubChem CID120712282
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N3O4S/c1-10-6-7-11(2)13(12(10)17(18)19)22(20,21)16(5)9-14(3,4)8-15/h6-7H,8-9,15H2,1-5H3
InChIKeyGOAQBUNCALICMQ-UHFFFAOYSA-N
XLogP1.82
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.82
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'}

Analyze N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide (CID 120712282) is N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)CC(C)(C)CN)c1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide?
The InChIKey is GOAQBUNCALICMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-10-6-7-11(2)13(12(10)17(18)19)22(20,21)16(5)9-14(3,4)8-15/h6-7H,8-9,15H2,1-5H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-N,3,6-trimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120712282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).