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

C17H21N3O5S2 — CID 9109106

IUPACN-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O5S2/c1-19(2)11-10-18-27(23,24)15-8-9-17(16(12-15)20(21)22)25-13-4-6-14(26-3)7-5-13/h4-9,12,18H,10-11H2,1-3H3
InChIKeyFTSOAYUOIABDAN-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.95
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide (PubChem CID 9109106) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
PubChem CID9109106
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O5S2/c1-19(2)11-10-18-27(23,24)15-8-9-17(16(12-15)20(21)22)25-13-4-6-14(26-3)7-5-13/h4-9,12,18H,10-11H2,1-3H3
InChIKeyFTSOAYUOIABDAN-UHFFFAOYSA-N
XLogP2.95
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
N-[2-(dimethylamino)ethyl]-4-(4-methoxyanilino)-3-nitrobenzenesulfonamide
CID 9187436
N-[2-(dimethylamino)ethyl]-4-(4-methylanilino)-3-nitrobenzenesulfonamide
CID 9187411
N-[2-(dimethylamino)ethyl]-4-(2-fluoro-4-methylanilino)-3-nitrobenzenesulfonamide
CID 9250673
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
6-amino-N-[2-(dimethylamino)ethyl]-5-nitropyridine-3-sulfonamide
CID 82222955
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
tert-butyl N-[2-[methyl-[3-nitro-4-(4-nitrophenoxy)phenyl]sulfonylamino]ethyl]carbamate
CID 14622569
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 82845821

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide (CID 9109106) is N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide is CSc1ccc(Oc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide?
The InChIKey is FTSOAYUOIABDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-19(2)11-10-18-27(23,24)15-8-9-17(16(12-15)20(21)22)25-13-4-6-14(26-3)7-5-13/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(4-methylsulfanylphenoxy)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9109106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).