1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine

C19H26N3O5S- — CID 129043040

IUPAC1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H27N3O5S/c1-14-13-15(7-8-17(14)20-28(25)26)18(23)21-9-11-22(12-10-21)19(24)27-16-5-3-2-4-6-16/h7-8,13,16,20H,2-6,9-12H2,1H3,(H,25,26)/p-1
InChIKeyLALBPBWDEWLJOX-UHFFFAOYSA-M
MW408.50 g/mol
LogP2.43
Rot. Bonds4

About 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine

1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine (PubChem CID 129043040) has the molecular formula C19H26N3O5S- and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine
PubChem CID129043040
Molecular FormulaC19H26N3O5S-
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine
SMILESCc1cc(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)ccc1NS(=O)[O-]
InChIInChI=1S/C19H27N3O5S/c1-14-13-15(7-8-17(14)20-28(25)26)18(23)21-9-11-22(12-10-21)19(24)27-16-5-3-2-4-6-16/h7-8,13,16,20H,2-6,9-12H2,1H3,(H,25,26)/p-1
InChIKeyLALBPBWDEWLJOX-UHFFFAOYSA-M
XLogP2.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-methyl-4-(sulfinoamino)benzoyl]-4-(oxolan-3-yloxycarbonyl)piperazine
CID 129043115
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
1-[3-methyl-4-(sulfinatoamino)benzoyl]-4-[5-(trifluoromethyl)pyridine-2-carbonyl]piperazine
CID 129042896
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
(4-hydroxypiperidin-1-yl)-[3-methyl-4-(methylamino)phenyl]methanone
CID 63210549
[3-methyl-4-(methylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 55163246
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
methyl 4-(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568364
N-cyclohexyl-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 87017869
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
1-[3-methoxy-4-(sulfinatoamino)benzoyl]-4-[4-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129043062

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine?
The IUPAC name of 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine (CID 129043040) is 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine.
What is the SMILES notation for 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine?
The canonical SMILES for 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine is Cc1cc(C(=O)N2CCN(C(=O)OC3CCCCC3)CC2)ccc1NS(=O)[O-].
What is the InChIKey of 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine?
The InChIKey is LALBPBWDEWLJOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O5S/c1-14-13-15(7-8-17(14)20-28(25)26)18(23)21-9-11-22(12-10-21)19(24)27-16-5-3-2-4-6-16/h7-8,13,16,20H,2-6,9-12H2,1H3,(H,25,26)/p-1.
What are the key properties of 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine?
1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine has a molecular weight of 408.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyl-4-[3-methyl-4-(sulfinatoamino)benzoyl]piperazine is sourced from PubChem (CID 129043040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).