(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid

C18H28N2O4S — CID 129414986

IUPAC(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C18H28N2O4S/c1-11-12(2)14(4)17(15(5)13(11)3)25(23,24)20-9-7-19(8-10-20)16(6)18(21)22/h16H,7-10H2,1-6H3,(H,21,22)/t16-/m1/s1
InChIKeyDWCIITLXUJOELG-MRXNPFEDSA-N
MW368.50 g/mol
LogP2.01
Rot. Bonds4

About (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid

(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 129414986) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID129414986
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)O)CC2)c(C)c1C
InChIInChI=1S/C18H28N2O4S/c1-11-12(2)14(4)17(15(5)13(11)3)25(23,24)20-9-7-19(8-10-20)16(6)18(21)22/h16H,7-10H2,1-6H3,(H,21,22)/t16-/m1/s1
InChIKeyDWCIITLXUJOELG-MRXNPFEDSA-N
XLogP2.01
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 40972974
2-[4-(1,2-dimethylimidazol-4-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 62311267
2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid
CID 63688042
2-[4-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
CID 79997725
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
1-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9221061
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
(2S)-2-[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9398785
1-ethyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19682857

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 129414986) is (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid is Cc1c(C)c(C)c(S(=O)(=O)N2CCN([C@H](C)C(=O)O)CC2)c(C)c1C.
What is the InChIKey of (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is DWCIITLXUJOELG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-11-12(2)14(4)17(15(5)13(11)3)25(23,24)20-9-7-19(8-10-20)16(6)18(21)22/h16H,7-10H2,1-6H3,(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid?
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 368.50 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 129414986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).