N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide

C20H28N6O5S — CID 46576670

IUPACN-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2cccnc2N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N6O5S/c1-24(2)9-8-23-32(29,30)17-5-6-18(19(14-17)26(27)28)22-15-16-4-3-7-21-20(16)25-10-12-31-13-11-25/h3-7,14,22-23H,8-13,15H2,1-2H3
InChIKeyBCZIPEQIFFUDGH-UHFFFAOYSA-N
MW464.55 g/mol
LogP1.28
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide (PubChem CID 46576670) has the molecular formula C20H28N6O5S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
PubChem CID46576670
Molecular FormulaC20H28N6O5S
Molecular Weight464.55 g/mol
Exact Mass464.18
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(NCc2cccnc2N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H28N6O5S/c1-24(2)9-8-23-32(29,30)17-5-6-18(19(14-17)26(27)28)22-15-16-4-3-7-21-20(16)25-10-12-31-13-11-25/h3-7,14,22-23H,8-13,15H2,1-2H3
InChIKeyBCZIPEQIFFUDGH-UHFFFAOYSA-N
XLogP1.28
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-4-pyridinyl]methylamino]-3-nitrobenzenesulfonamide
CID 55638511
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-8-nitroquinolin-4-amine
CID 133436556
N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35390284
N-[2-(dimethylamino)ethyl]-3-nitro-4-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 46443841
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
3-methoxy-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitroaniline
CID 122142010
4-[(4-chlorophenyl)methylamino]-N-[3-(dimethylamino)propyl]-3-nitrobenzenesulfonamide
CID 11235673
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473
N-[2-(dimethylamino)ethyl]-4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 46817481
4-morpholin-4-ylsulfonyl-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 9279987
2-nitro-4-piperidin-1-ylsulfonyl-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]aniline
CID 31982938

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide (CID 46576670) is N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(NCc2cccnc2N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide?
The InChIKey is BCZIPEQIFFUDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5S/c1-24(2)9-8-23-32(29,30)17-5-6-18(19(14-17)26(27)28)22-15-16-4-3-7-21-20(16)25-10-12-31-13-11-25/h3-7,14,22-23H,8-13,15H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide has a molecular weight of 464.55 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[(2-morpholin-4-yl-3-pyridinyl)methylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46576670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).