N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide

C14H23N3O4S — CID 51946490

IUPACN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@@H](C(C)C)N(C)C
InChIInChI=1S/C14H23N3O4S/c1-10(2)13(16(4)5)9-15-22(20,21)14-11(3)7-6-8-12(14)17(18)19/h6-8,10,13,15H,9H2,1-5H3/t13-/m0/s1
InChIKeyNSBOCPKGKDPDRA-ZDUSSCGKSA-N
MW329.42 g/mol
LogP1.77
Rot. Bonds7

About N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide

N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 51946490) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID51946490
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC NameN-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@@H](C(C)C)N(C)C
InChIInChI=1S/C14H23N3O4S/c1-10(2)13(16(4)5)9-15-22(20,21)14-11(3)7-6-8-12(14)17(18)19/h6-8,10,13,15H,9H2,1-5H3/t13-/m0/s1
InChIKeyNSBOCPKGKDPDRA-ZDUSSCGKSA-N
XLogP1.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.77
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

N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
CID 47034860
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
N-(4-aminobutyl)-2-methyl-6-nitrobenzenesulfonamide
CID 60895053
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275
2-methyl-6-nitro-N-pent-3-ynylbenzenesulfonamide
CID 113357616
2-methyl-6-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716089
2-[2-[(2-methyl-6-nitrophenyl)sulfonylamino]ethoxy]acetic acid
CID 79469714

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide (CID 51946490) is N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@@H](C(C)C)N(C)C.
What is the InChIKey of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is NSBOCPKGKDPDRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-10(2)13(16(4)5)9-15-22(20,21)14-11(3)7-6-8-12(14)17(18)19/h6-8,10,13,15H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 329.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 51946490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).