4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

C25H26ClN3O5S — CID 90718698

IUPAC4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)S(=O)O)CC1
InChIInChI=1S/C25H26ClN3O5S/c1-2-34-25(31)27-16-14-19(15-17-27)29(35(32)33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)28(26)18-8-4-3-5-9-18/h3-13,19H,2,14-17H2,1H3,(H,32,33)
InChIKeyAPNNTYZPVNAQNI-UHFFFAOYSA-N
MW516.02 g/mol
LogP5.20
Rot. Bonds6

About 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine

4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (PubChem CID 90718698) has the molecular formula C25H26ClN3O5S and a molecular weight of 516.02 g/mol. Its IUPAC name is 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.

Molecular Properties

Compound Name4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
PubChem CID90718698
Molecular FormulaC25H26ClN3O5S
Molecular Weight516.02 g/mol
Exact Mass515.13
IUPAC Name4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
SMILESCCOC(=O)N1CCC(N(c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)S(=O)O)CC1
InChIInChI=1S/C25H26ClN3O5S/c1-2-34-25(31)27-16-14-19(15-17-27)29(35(32)33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)28(26)18-8-4-3-5-9-18/h3-13,19H,2,14-17H2,1H3,(H,32,33)
InChIKeyAPNNTYZPVNAQNI-UHFFFAOYSA-N
XLogP5.20
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 87230277
4-[[5-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998237
4-[[4-[(cyclohexylmethylamino)methyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998639
4-[(4-benzamido-5,6,7,8-tetrahydronaphthalen-1-yl)-sulfinoamino]-1-ethoxycarbonylpiperidine
CID 66998557
2-[[[4-[(1-ethoxycarbonylpiperidin-4-yl)-sulfinatoamino]naphthalen-1-yl]methylamino]methyl]pyridine
CID 66998542
4-[[4-(cyclohexanecarbonylamino)naphthalen-1-yl]-sulfinatoamino]-1-ethoxycarbonylpiperidine
CID 66997439
4-[[4-(cyclohexylcarbamoyl)naphthalen-1-yl]-sulfinoamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine
CID 66998708
ethyl 4-[[5-[methyl-(3-methylphenyl)carbamoyl]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 66998672
1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-4-[[naphthalen-1-yl(sulfino)amino]methyl]piperidine
CID 123142550
ethyl 4-tritylpiperidine-1-carboxylate
CID 22911669
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-[[2-(N-ethylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003618

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The IUPAC name of 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine (CID 90718698) is 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine.
What is the SMILES notation for 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The canonical SMILES for 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is CCOC(=O)N1CCC(N(c2cccc3c(C(=O)N(Cl)c4ccccc4)cccc23)S(=O)O)CC1.
What is the InChIKey of 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
The InChIKey is APNNTYZPVNAQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S/c1-2-34-25(31)27-16-14-19(15-17-27)29(35(32)33)23-13-7-10-20-21(23)11-6-12-22(20)24(30)28(26)18-8-4-3-5-9-18/h3-13,19H,2,14-17H2,1H3,(H,32,33).
What are the key properties of 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine?
4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine has a molecular weight of 516.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[chloro(phenyl)carbamoyl]naphthalen-1-yl]-sulfinoamino]-1-ethoxycarbonylpiperidine is sourced from PubChem (CID 90718698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).