4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine

C25H31N3O5S — CID 66998557

IUPAC4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(NC(=O)c3ccccc3)c3c2CCCC3)S(=O)O)CC1
InChIInChI=1S/C25H31N3O5S/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/h3-5,8-9,12-13,19H,2,6-7,10-11,14-17H2,1H3,(H,26,29)(H,31,32)
InChIKeyZGGGJZUSWGOEPJ-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.38
Rot. Bonds6

About 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine

4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine (PubChem CID 66998557) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
PubChem CID66998557
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Name4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2ccc(NC(=O)c3ccccc3)c3c2CCCC3)S(=O)O)CC1
InChIInChI=1S/C25H31N3O5S/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/h3-5,8-9,12-13,19H,2,6-7,10-11,14-17H2,1H3,(H,26,29)(H,31,32)
InChIKeyZGGGJZUSWGOEPJ-UHFFFAOYSA-N
XLogP4.38
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998639
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
CID 66997439
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 90718698
ethyl 4-[4-[(2-benzamidobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39610496
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
3-benzamido-N-cyclopentyl-N-ethyl-4-methylbenzamide
CID 55632308
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
ethyl 4-[[2-(2-methylanilino)-2-oxoethyl]-methylsulfonylamino]piperidine-1-carboxylate
CID 113152680

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine?
The IUPAC name of 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine (CID 66998557) is 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine.
What is the SMILES notation for 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine?
The canonical SMILES for 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine is CCOC(=O)N1CCC(N(c2ccc(NC(=O)c3ccccc3)c3c2CCCC3)S(=O)O)CC1.
What is the InChIKey of 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine?
The InChIKey is ZGGGJZUSWGOEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/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/h3-5,8-9,12-13,19H,2,6-7,10-11,14-17H2,1H3,(H,26,29)(H,31,32).
What are the key properties of 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine?
4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine has a molecular weight of 485.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine is sourced from PubChem (CID 66998557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).