(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

C15H21ClFN4O4S+ — CID 9349031

IUPAC(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN4O4S/c1-10(14(22)19-15(23)18-2)20-5-7-21(8-6-20)26(24,25)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,22,23)/p+1/t10-/m1/s1
InChIKeyMBSFLKTXPJFHQE-SNVBAGLBSA-O
MW407.88 g/mol
LogP-0.79
Rot. Bonds4

About (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide

(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 9349031) has the molecular formula C15H21ClFN4O4S+ and a molecular weight of 407.88 g/mol. Its IUPAC name is (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID9349031
Molecular FormulaC15H21ClFN4O4S+
Molecular Weight407.88 g/mol
Exact Mass407.10
IUPAC Name(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C15H20ClFN4O4S/c1-10(14(22)19-15(23)18-2)20-5-7-21(8-6-20)26(24,25)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,22,23)/p+1/t10-/m1/s1
InChIKeyMBSFLKTXPJFHQE-SNVBAGLBSA-O
XLogP-0.79
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
(2R)-N-(methylcarbamoyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748050
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-fluorophenyl)propanamide
CID 2524818
(2S)-N-(tert-butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493670
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 8710856
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9349024
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide (CID 9349031) is (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is MBSFLKTXPJFHQE-SNVBAGLBSA-O. The full InChI is InChI=1S/C15H20ClFN4O4S/c1-10(14(22)19-15(23)18-2)20-5-7-21(8-6-20)26(24,25)11-3-4-13(17)12(16)9-11/h3-4,9-10H,5-8H2,1-2H3,(H2,18,19,22,23)/p+1/t10-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 407.88 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 9349031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).