N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide

C16H21N3O4S2 — CID 9113790

IUPACN,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4S2/c1-4-18(5-2)25(22,23)14-8-9-15(16(11-14)19(20)21)17(3)12-13-7-6-10-24-13/h6-11H,4-5,12H2,1-3H3
InChIKeyXBFSOPOSMHLVEF-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.32
Rot. Bonds8

About N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide (PubChem CID 9113790) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
PubChem CID9113790
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC NameN,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O4S2/c1-4-18(5-2)25(22,23)14-8-9-15(16(11-14)19(20)21)17(3)12-13-7-6-10-24-13/h6-11H,4-5,12H2,1-3H3
InChIKeyXBFSOPOSMHLVEF-UHFFFAOYSA-N
XLogP3.32
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
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

1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
N-(2-methoxyethyl)-4-methyl-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39952752
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 55511028
N-ethyl-2-methoxy-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 39633177
N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
2-[4-(diethylsulfamoyl)-N-methyl-2-nitroanilino]-N-propylacetamide
CID 9184627
4-[ethyl(thiophen-2-ylmethyl)amino]-3-nitrobenzaldehyde
CID 60658726
N-methyl-4-nitro-2-pyrrolidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)aniline
CID 18079575
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide (CID 9113790) is N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
The InChIKey is XBFSOPOSMHLVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-4-18(5-2)25(22,23)14-8-9-15(16(11-14)19(20)21)17(3)12-13-7-6-10-24-13/h6-11H,4-5,12H2,1-3H3.
What are the key properties of N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide has a molecular weight of 383.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).