N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

C20H23N5O4S — CID 78885381

IUPACN-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O4S/c1-3-24(17-7-5-4-6-8-17)30(28,29)18-9-10-19(20(13-18)25(26)27)21-12-11-16-14-22-23(2)15-16/h4-10,13-15,21H,3,11-12H2,1-2H3
InChIKeyXENMVURCUVWGGV-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.20
Rot. Bonds9

About N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide

N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 78885381) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID78885381
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC NameN-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N5O4S/c1-3-24(17-7-5-4-6-8-17)30(28,29)18-9-10-19(20(13-18)25(26)27)21-12-11-16-14-22-23(2)15-16/h4-10,13-15,21H,3,11-12H2,1-2H3
InChIKeyXENMVURCUVWGGV-UHFFFAOYSA-N
XLogP3.20
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.20
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

N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 167914304
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
4-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methylamino]-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 52500858
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
3-amino-N-ethyl-1-methyl-N-phenylpyrazole-4-sulfonamide
CID 54922418

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 78885381) is N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2cnn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is XENMVURCUVWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-3-24(17-7-5-4-6-8-17)30(28,29)18-9-10-19(20(13-18)25(26)27)21-12-11-16-14-22-23(2)15-16/h4-10,13-15,21H,3,11-12H2,1-2H3.
What are the key properties of N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide?
N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 78885381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).