N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C19H20Cl2N4O5S — CID 46801147

IUPACN-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20Cl2N4O5S/c1-13(19(26)22-18-11-14(20)5-6-17(18)21)23-7-9-24(10-8-23)31(29,30)16-4-2-3-15(12-16)25(27)28/h2-6,11-13H,7-10H2,1H3,(H,22,26)
InChIKeyURUPMLPLQXMWFZ-UHFFFAOYSA-N
MW487.37 g/mol
LogP3.24
Rot. Bonds6

About N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46801147) has the molecular formula C19H20Cl2N4O5S and a molecular weight of 487.37 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46801147
Molecular FormulaC19H20Cl2N4O5S
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC NameN-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20Cl2N4O5S/c1-13(19(26)22-18-11-14(20)5-6-17(18)21)23-7-9-24(10-8-23)31(29,30)16-4-2-3-15(12-16)25(27)28/h2-6,11-13H,7-10H2,1H3,(H,22,26)
InChIKeyURUPMLPLQXMWFZ-UHFFFAOYSA-N
XLogP3.24
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
N-[2-(difluoromethoxy)phenyl]-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46630855
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(5-chloro-2-fluorophenyl)propanamide
CID 134038394
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
(2R)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066636
(2S)-N-(4-chlorophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 97066635
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 55354654
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 2690255
(2R)-2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 97072858

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46801147) is N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is URUPMLPLQXMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5S/c1-13(19(26)22-18-11-14(20)5-6-17(18)21)23-7-9-24(10-8-23)31(29,30)16-4-2-3-15(12-16)25(27)28/h2-6,11-13H,7-10H2,1H3,(H,22,26).
What are the key properties of N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 487.37 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46801147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).