N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide

C15H19N3O4S2 — CID 47034860

IUPACN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C15H19N3O4S2/c1-11-5-4-6-13(18(19)20)15(11)24(21,22)16-9-14(17(2)3)12-7-8-23-10-12/h4-8,10,14,16H,9H2,1-3H3
InChIKeyNGXVFBIZRNBEIY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.55
Rot. Bonds7

About N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 47034860) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID47034860
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C15H19N3O4S2/c1-11-5-4-6-13(18(19)20)15(11)24(21,22)16-9-14(17(2)3)12-7-8-23-10-12/h4-8,10,14,16H,9H2,1-3H3
InChIKeyNGXVFBIZRNBEIY-UHFFFAOYSA-N
XLogP2.55
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-2-(dimethylamino)-3-methylbutyl]-2-methyl-6-nitrobenzenesulfonamide
CID 51946490
2-methyl-N-[2-methyl-3-(methylamino)propyl]-6-nitrobenzenesulfonamide
CID 115302908
N-(2,2-dimethoxyethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 62969091
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-phenylbenzenesulfonamide
CID 16932794
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-nitrobenzamide
CID 42548875
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-4-propan-2-ylbenzenesulfonamide
CID 16932771
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-propan-2-ylbenzenesulfonamide
CID 40860865
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-5-methylthiophene-2-sulfonamide
CID 16932760
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-fluorobenzenesulfonamide
CID 16932724
4-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methylbenzenesulfonamide
CID 47031514
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide (CID 47034860) is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NCC(c1ccsc1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is NGXVFBIZRNBEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-11-5-4-6-13(18(19)20)15(11)24(21,22)16-9-14(17(2)3)12-7-8-23-10-12/h4-8,10,14,16H,9H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide?
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 369.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 47034860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).