ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate

C19H25N3O4S — CID 66997930

IUPACethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(N)c3ccccc23)[C@@H](C)C1
InChIInChI=1S/C19H25N3O4S/c1-3-26-19(23)22-11-10-17(13(2)12-22)21-27(24,25)18-9-8-16(20)14-6-4-5-7-15(14)18/h4-9,13,17,21H,3,10-12,20H2,1-2H3/t13-,17+/m0/s1
InChIKeyFEGCKYWVCIHASS-SUMWQHHRSA-N
MW391.49 g/mol
LogP2.57
Rot. Bonds4

About ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate

ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate (PubChem CID 66997930) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate
PubChem CID66997930
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(N)c3ccccc23)[C@@H](C)C1
InChIInChI=1S/C19H25N3O4S/c1-3-26-19(23)22-11-10-17(13(2)12-22)21-27(24,25)18-9-8-16(20)14-6-4-5-7-15(14)18/h4-9,13,17,21H,3,10-12,20H2,1-2H3/t13-,17+/m0/s1
InChIKeyFEGCKYWVCIHASS-SUMWQHHRSA-N
XLogP2.57
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate (CID 66997930) is ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate is CCOC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(N)c3ccccc23)[C@@H](C)C1.
What is the InChIKey of ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate?
The InChIKey is FEGCKYWVCIHASS-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-26-19(23)22-11-10-17(13(2)12-22)21-27(24,25)18-9-8-16(20)14-6-4-5-7-15(14)18/h4-9,13,17,21H,3,10-12,20H2,1-2H3/t13-,17+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate?
ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(4-aminonaphthalen-1-yl)sulfonylamino]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 66997930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).