(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid

C16H24ClN2O4S+ — CID 68754609

IUPAC(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O4S/c1-12-11-19(15(20)21,16(2,3)4)10-9-18(12)24(22,23)14-7-5-13(17)6-8-14/h5-8,12H,9-11H2,1-4H3/p+1/t12-,19?/m1/s1
InChIKeyXHHMGBGNLGJKDW-ISGGMURCSA-O
MW375.90 g/mol
LogP3.03
Rot. Bonds2

About (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid

(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid (PubChem CID 68754609) has the molecular formula C16H24ClN2O4S+ and a molecular weight of 375.90 g/mol. Its IUPAC name is (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid
PubChem CID68754609
Molecular FormulaC16H24ClN2O4S+
Molecular Weight375.90 g/mol
Exact Mass375.11
IUPAC Name(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O4S/c1-12-11-19(15(20)21,16(2,3)4)10-9-18(12)24(22,23)14-7-5-13(17)6-8-14/h5-8,12H,9-11H2,1-4H3/p+1/t12-,19?/m1/s1
InChIKeyXHHMGBGNLGJKDW-ISGGMURCSA-O
XLogP3.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate
CID 68754608
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
[4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 75251241
[(3S)-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-phenylmethanone
CID 46910840
(3S)-1-tert-butyl-3-methyl-4-(phenylcarbamoyl)piperazin-1-ium-1-carboxylic acid
CID 68756337
4-(2,5-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43421867
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
N-tert-butyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 110811078
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid?
The IUPAC name of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid (CID 68754609) is (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid is C[C@@H]1C[N+](C(=O)O)(C(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid?
The InChIKey is XHHMGBGNLGJKDW-ISGGMURCSA-O. The full InChI is InChI=1S/C16H23ClN2O4S/c1-12-11-19(15(20)21,16(2,3)4)10-9-18(12)24(22,23)14-7-5-13(17)6-8-14/h5-8,12H,9-11H2,1-4H3/p+1/t12-,19?/m1/s1.
What are the key properties of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid?
(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 375.90 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 68754609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).