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

C20H26N4O5S — CID 18564971

IUPACN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1
InChIInChI=1S/C20H26N4O5S/c1-22(2)17-8-6-16(7-9-17)20(23-10-12-29-13-11-23)15-21-30(27,28)19-5-3-4-18(14-19)24(25)26/h3-9,14,20-21H,10-13,15H2,1-2H3
InChIKeyPZWULXFGTIASOH-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.01
Rot. Bonds8

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

N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide (PubChem CID 18564971) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
PubChem CID18564971
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide
SMILESCN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1
InChIInChI=1S/C20H26N4O5S/c1-22(2)17-8-6-16(7-9-17)20(23-10-12-29-13-11-23)15-21-30(27,28)19-5-3-4-18(14-19)24(25)26/h3-9,14,20-21H,10-13,15H2,1-2H3
InChIKeyPZWULXFGTIASOH-UHFFFAOYSA-N
XLogP2.01
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 18564974
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 43956567
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]ethanesulfonamide
CID 7498187
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,4,5-trimethylbenzenesulfonamide
CID 7498215
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211
N-[(2S)-2-morpholin-4-yl-2-phenylethyl]benzenesulfonamide
CID 746168
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2-methylpropane-1-sulfonamide
CID 43956592
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide (CID 18564971) is N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide is CN(C)c1ccc(C(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCOCC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide?
The InChIKey is PZWULXFGTIASOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-22(2)17-8-6-16(7-9-17)20(23-10-12-29-13-11-23)15-21-30(27,28)19-5-3-4-18(14-19)24(25)26/h3-9,14,20-21H,10-13,15H2,1-2H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 18564971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).