N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide

C16H24N6O4S — CID 55370415

IUPACN-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N6O4S/c1-19(2)8-7-18-27(25,26)14-5-6-15(16(9-14)22(23)24)20(3)11-13-10-17-21(4)12-13/h5-6,9-10,12,18H,7-8,11H2,1-4H3
InChIKeyUKLFJHSCTDISCF-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.80
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55370415) has the molecular formula C16H24N6O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
PubChem CID55370415
Molecular FormulaC16H24N6O4S
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC NameN-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H24N6O4S/c1-19(2)8-7-18-27(25,26)14-5-6-15(16(9-14)22(23)24)20(3)11-13-10-17-21(4)12-13/h5-6,9-10,12,18H,7-8,11H2,1-4H3
InChIKeyUKLFJHSCTDISCF-UHFFFAOYSA-N
XLogP0.80
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 18194942
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
4-amino-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 43244697
N-[2-(dimethylamino)ethyl]-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142198
6-amino-N-[2-(dimethylamino)ethyl]-5-nitropyridine-3-sulfonamide
CID 82222955
4-[(4-ethylphenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9113595
4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
CID 82898113
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 26440731
4-[(3,4-dichlorophenyl)methyl-methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 9183682
4-(1,3-benzodioxol-5-ylmethylamino)-N-[2-(dimethylamino)ethyl]-3-nitrobenzenesulfonamide
CID 4842075

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide (CID 55370415) is N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(N(C)Cc2cnn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is UKLFJHSCTDISCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O4S/c1-19(2)8-7-18-27(25,26)14-5-6-15(16(9-14)22(23)24)20(3)11-13-10-17-21(4)12-13/h5-6,9-10,12,18H,7-8,11H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 0.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55370415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).