N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

C17H19ClN4O5S2 — CID 4852317

IUPACN-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19ClN4O5S2/c1-12(17(23)19-15-5-4-13(22(24)25)11-14(15)18)20-6-8-21(9-7-20)29(26,27)16-3-2-10-28-16/h2-5,10-12H,6-9H2,1H3,(H,19,23)
InChIKeyDWUDBEJRSOGUCP-UHFFFAOYSA-N
MW458.95 g/mol
LogP2.64
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (PubChem CID 4852317) has the molecular formula C17H19ClN4O5S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
PubChem CID4852317
Molecular FormulaC17H19ClN4O5S2
Molecular Weight458.95 g/mol
Exact Mass458.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H19ClN4O5S2/c1-12(17(23)19-15-5-4-13(22(24)25)11-14(15)18)20-6-8-21(9-7-20)29(26,27)16-3-2-10-28-16/h2-5,10-12H,6-9H2,1H3,(H,19,23)
InChIKeyDWUDBEJRSOGUCP-UHFFFAOYSA-N
XLogP2.64
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (CID 4852317) is N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is DWUDBEJRSOGUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5S2/c1-12(17(23)19-15-5-4-13(22(24)25)11-14(15)18)20-6-8-21(9-7-20)29(26,27)16-3-2-10-28-16/h2-5,10-12H,6-9H2,1H3,(H,19,23).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 458.95 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 4852317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).