(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide

C19H21Cl3N3O3S+ — CID 2690470

IUPAC(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl3N3O3S/c1-13(19(26)23-18-12-15(21)4-7-17(18)22)24-8-10-25(11-9-24)29(27,28)16-5-2-14(20)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyRDABMEWQOLKVJS-ZDUSSCGKSA-O
MW477.82 g/mol
LogP2.56
Rot. Bonds5

About (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide

(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide (PubChem CID 2690470) has the molecular formula C19H21Cl3N3O3S+ and a molecular weight of 477.82 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
PubChem CID2690470
Molecular FormulaC19H21Cl3N3O3S+
Molecular Weight477.82 g/mol
Exact Mass476.04
IUPAC Name(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20Cl3N3O3S/c1-13(19(26)23-18-12-15(21)4-7-17(18)22)24-8-10-25(11-9-24)29(27,28)16-5-2-14(20)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1
InChIKeyRDABMEWQOLKVJS-ZDUSSCGKSA-O
XLogP2.56
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690459
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
(2R)-N-(2,5-dichlorophenyl)-2-(4-propylpiperazine-1,4-diium-1-yl)propanamide
CID 7986990
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464654
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 26464655
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
N-(2,5-dichlorophenyl)-2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801147
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42979106
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide (CID 2690470) is (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide is C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide?
The InChIKey is RDABMEWQOLKVJS-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H20Cl3N3O3S/c1-13(19(26)23-18-12-15(21)4-7-17(18)22)24-8-10-25(11-9-24)29(27,28)16-5-2-14(20)3-6-16/h2-7,12-13H,8-11H2,1H3,(H,23,26)/p+1/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide?
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide has a molecular weight of 477.82 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide is sourced from PubChem (CID 2690470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).