N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide

C17H21N3O4S — CID 69188569

IUPACN-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide
SMILESCc1ncc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-12-16(9-14(10-18-12)20(21)22)13-5-7-15(8-6-13)25(23,24)19-11-17(2,3)4/h5-10,19H,11H2,1-4H3
InChIKeyUFZCXVDVUXWDAE-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.29
Rot. Bonds5

About N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide

N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide (PubChem CID 69188569) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide
PubChem CID69188569
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC NameN-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide
SMILESCc1ncc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H21N3O4S/c1-12-16(9-14(10-18-12)20(21)22)13-5-7-15(8-6-13)25(23,24)19-11-17(2,3)4/h5-10,19H,11H2,1-4H3
InChIKeyUFZCXVDVUXWDAE-UHFFFAOYSA-N
XLogP3.29
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide (CID 69188569) is N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide is Cc1ncc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)NCC(C)(C)C)cc1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide?
The InChIKey is UFZCXVDVUXWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-12-16(9-14(10-18-12)20(21)22)13-5-7-15(8-6-13)25(23,24)19-11-17(2,3)4/h5-10,19H,11H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide?
N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide has a molecular weight of 363.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-(2-methyl-5-nitro-3-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 69188569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).