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

C16H23ClN2O4S — CID 68754608

IUPAC(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate
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/t12-,19?/m1/s1
InChIKeyXHHMGBGNLGJKDW-ISGGMURCSA-N
MW374.89 g/mol
LogP1.69
Rot. Bonds2

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

(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate (PubChem CID 68754608) has the molecular formula C16H23ClN2O4S and a molecular weight of 374.89 g/mol. Its IUPAC name is (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate
PubChem CID68754608
Molecular FormulaC16H23ClN2O4S
Molecular Weight374.89 g/mol
Exact Mass374.11
IUPAC Name(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate
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/t12-,19?/m1/s1
InChIKeyXHHMGBGNLGJKDW-ISGGMURCSA-N
XLogP1.69
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-carboxylic acid
CID 68754609
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
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
N-tert-butyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 110811078
2-(4-chlorophenyl)-N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 19114634
(3S)-N-tert-butyl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 1078490
(2S)-1-(benzenesulfonyl)-2-methylazetidine
CID 174287686
(2S)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine-2-carbohydrazide
CID 6930227

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate?
The IUPAC name of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate (CID 68754608) is (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate 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-carboxylate?
The InChIKey is XHHMGBGNLGJKDW-ISGGMURCSA-N. 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/t12-,19?/m1/s1.
What are the key properties of (3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate?
(3R)-1-tert-butyl-4-(4-chlorophenyl)sulfonyl-3-methylpiperazin-1-ium-1-carboxylate has a molecular weight of 374.89 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 68754608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).