N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide

C16H19N3O4S — CID 113228650

IUPACN-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-3-18(12-13-7-5-4-6-8-13)24(22,23)16-10-9-14(17-2)11-15(16)19(20)21/h4-11,17H,3,12H2,1-2H3
InChIKeyXTMSGGWDLBVVCM-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.85
Rot. Bonds7

About N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide

N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 113228650) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID113228650
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S/c1-3-18(12-13-7-5-4-6-8-13)24(22,23)16-10-9-14(17-2)11-15(16)19(20)21/h4-11,17H,3,12H2,1-2H3
InChIKeyXTMSGGWDLBVVCM-UHFFFAOYSA-N
XLogP2.85
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.85
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-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
CID 62146185
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
CID 74223392
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
4-amino-N-benzyl-N-ethyl-2-methylbenzenesulfonamide
CID 43258809

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide (CID 113228650) is N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(NC)cc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is XTMSGGWDLBVVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-3-18(12-13-7-5-4-6-8-13)24(22,23)16-10-9-14(17-2)11-15(16)19(20)21/h4-11,17H,3,12H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide?
N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 113228650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).