N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide

C18H24N4O4S — CID 43956490

IUPACN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-20(2)15-10-8-14(9-11-15)18(21(3)4)13-19-27(25,26)17-7-5-6-16(12-17)22(23)24/h5-12,18-19H,13H2,1-4H3
InChIKeyHFWMLZCGRKILFM-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.24
Rot. Bonds8

About N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide (PubChem CID 43956490) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
PubChem CID43956490
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N(C)C)cc1
InChIInChI=1S/C18H24N4O4S/c1-20(2)15-10-8-14(9-11-15)18(21(3)4)13-19-27(25,26)17-7-5-6-16(12-17)22(23)24/h5-12,18-19H,13H2,1-4H3
InChIKeyHFWMLZCGRKILFM-UHFFFAOYSA-N
XLogP2.24
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
CID 18564971
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]naphthalene-2-sulfonamide
CID 7497879
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 43956494
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 20962682
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
N-(2-hydroxypentyl)-3-nitrobenzenesulfonamide
CID 104626179
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 43956477
2-hydroxy-3-[(3-nitrophenyl)sulfonylamino]propanamide
CID 106169538
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide (CID 43956490) is N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N(C)C)cc1.
What is the InChIKey of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is HFWMLZCGRKILFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-20(2)15-10-8-14(9-11-15)18(21(3)4)13-19-27(25,26)17-7-5-6-16(12-17)22(23)24/h5-12,18-19H,13H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 43956490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).