4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine

C25H32N3O5S- — CID 66997439

IUPAC4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(NC(=O)C3CCCCC3)c3ccccc23)S(=O)[O-])CC1
InChIInChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32)/p-1
InChIKeyCVTLYJNWCPXIRS-UHFFFAOYSA-M
MW486.61 g/mol
LogP4.58
Rot. Bonds6

About 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine

4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine (PubChem CID 66997439) has the molecular formula C25H32N3O5S- and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
PubChem CID66997439
Molecular FormulaC25H32N3O5S-
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(NC(=O)C3CCCCC3)c3ccccc23)S(=O)[O-])CC1
InChIInChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32)/p-1
InChIKeyCVTLYJNWCPXIRS-UHFFFAOYSA-M
XLogP4.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
ethyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 10345358
1-methyl-4-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-sulfinoamino]naphthalen-1-yl]carbamoyl]piperidine
CID 66998718
4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998639
2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
CID 66998542
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
tert-butyl 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]sulfinylamino]piperidine-1-carboxylate
CID 142919352
4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998557
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
2-(dicyclohexylcarbamoylamino)-5-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]-4-methyl-1,3-thiazole
CID 90887782
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine?
The IUPAC name of 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine (CID 66997439) is 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine.
What is the SMILES notation for 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine?
The canonical SMILES for 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine is CCOC(=O)N1CCC(N(c2ccc(NC(=O)C3CCCCC3)c3ccccc23)S(=O)[O-])CC1.
What is the InChIKey of 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine?
The InChIKey is CVTLYJNWCPXIRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N3O5S/c1-2-33-25(30)27-16-14-19(15-17-27)28(34(31)32)23-13-12-22(20-10-6-7-11-21(20)23)26-24(29)18-8-4-3-5-9-18/h6-7,10-13,18-19H,2-5,8-9,14-17H2,1H3,(H,26,29)(H,31,32)/p-1.
What are the key properties of 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine?
4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine has a molecular weight of 486.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine is sourced from PubChem (CID 66997439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).