2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

C20H22ClN3O5S2 — CID 55884339

IUPAC2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O5S2/c1-14-7-8-16(24(26)27)13-19(14)31(28,29)23-11-9-22(10-12-23)20(25)15(2)30-18-6-4-3-5-17(18)21/h3-8,13,15H,9-12H2,1-2H3
InChIKeyMUCXYCTZNVCKSK-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.57
Rot. Bonds6

About 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one

2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 55884339) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID55884339
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1
InChIInChI=1S/C20H22ClN3O5S2/c1-14-7-8-16(24(26)27)13-19(14)31(28,29)23-11-9-22(10-12-23)20(25)15(2)30-18-6-4-3-5-17(18)21/h3-8,13,15H,9-12H2,1-2H3
InChIKeyMUCXYCTZNVCKSK-UHFFFAOYSA-N
XLogP3.57
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.57
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-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 38118385
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
2-(4-chlorophenyl)sulfanyl-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 16573312
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
2-(4-chlorophenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 42997960
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-piperidin-4-ylmethanone
CID 119265544

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 55884339) is 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C(C)Sc2ccccc2Cl)CC1.
What is the InChIKey of 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is MUCXYCTZNVCKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c1-14-7-8-16(24(26)27)13-19(14)31(28,29)23-11-9-22(10-12-23)20(25)15(2)30-18-6-4-3-5-17(18)21/h3-8,13,15H,9-12H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one?
2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 484.00 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 55884339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).