2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C19H20ClN3O5S2 — CID 42997960

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20ClN3O5S2/c1-14(29-17-7-5-15(20)6-8-17)19(24)21-9-11-22(12-10-21)30(27,28)18-4-2-3-16(13-18)23(25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyRJXVIXUNAJYVLA-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.26
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 42997960) has the molecular formula C19H20ClN3O5S2 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID42997960
Molecular FormulaC19H20ClN3O5S2
Molecular Weight469.97 g/mol
Exact Mass469.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H20ClN3O5S2/c1-14(29-17-7-5-15(20)6-8-17)19(24)21-9-11-22(12-10-21)30(27,28)18-4-2-3-16(13-18)23(25)26/h2-8,13-14H,9-12H2,1H3
InChIKeyRJXVIXUNAJYVLA-UHFFFAOYSA-N
XLogP3.26
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.26
H-Bond Donors ≤ 50
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

2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-(4-tert-butylphenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43016601
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55884339
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 55360129
(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 42997960) is 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is RJXVIXUNAJYVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5S2/c1-14(29-17-7-5-15(20)6-8-17)19(24)21-9-11-22(12-10-21)30(27,28)18-4-2-3-16(13-18)23(25)26/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 469.97 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 42997960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).