(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid

C23H31ClN4O4S — CID 87322055

IUPAC(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1CN1CCN(C(=O)O)[C@@](C)(C(C)(C)C)C1
InChIInChI=1S/C23H31ClN4O4S/c1-16-12-18(26-33(31,32)19-8-9-20(24)25-13-19)7-6-17(16)14-27-10-11-28(21(29)30)23(5,15-27)22(2,3)4/h6-9,12-13,26H,10-11,14-15H2,1-5H3,(H,29,30)/t23-/m1/s1
InChIKeyKTBDGUFIGBLVBE-HSZRJFAPSA-N
MW495.05 g/mol
LogP4.44
Rot. Bonds5

About (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 87322055) has the molecular formula C23H31ClN4O4S and a molecular weight of 495.05 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID87322055
Molecular FormulaC23H31ClN4O4S
Molecular Weight495.05 g/mol
Exact Mass494.18
IUPAC Name(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1CN1CCN(C(=O)O)[C@@](C)(C(C)(C)C)C1
InChIInChI=1S/C23H31ClN4O4S/c1-16-12-18(26-33(31,32)19-8-9-20(24)25-13-19)7-6-17(16)14-27-10-11-28(21(29)30)23(5,15-27)22(2,3)4/h6-9,12-13,26H,10-11,14-15H2,1-5H3,(H,29,30)/t23-/m1/s1
InChIKeyKTBDGUFIGBLVBE-HSZRJFAPSA-N
XLogP4.44
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 87322055) is (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid is Cc1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1CN1CCN(C(=O)O)[C@@](C)(C(C)(C)C)C1.
What is the InChIKey of (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is KTBDGUFIGBLVBE-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31ClN4O4S/c1-16-12-18(26-33(31,32)19-8-9-20(24)25-13-19)7-6-17(16)14-27-10-11-28(21(29)30)23(5,15-27)22(2,3)4/h6-9,12-13,26H,10-11,14-15H2,1-5H3,(H,29,30)/t23-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 495.05 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[[4-[(6-chloro-3-pyridinyl)sulfonylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87322055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).