N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide

C17H31N3O4S — CID 170704778

IUPACN-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESC/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O4S/c1-3-8-16(21)18-11-6-4-5-7-12-19-17(22)15-9-13-20(14-10-15)25(2,23)24/h3,8,15H,4-7,9-14H2,1-2H3,(H,18,21)(H,19,22)/b8-3+
InChIKeyLJNAWXXGMHLBDN-FPYGCLRLSA-N
MW373.52 g/mol
LogP1.03
Rot. Bonds10

About N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide

N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 170704778) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID170704778
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC NameN-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide
SMILESC/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O4S/c1-3-8-16(21)18-11-6-4-5-7-12-19-17(22)15-9-13-20(14-10-15)25(2,23)24/h3,8,15H,4-7,9-14H2,1-2H3,(H,18,21)(H,19,22)/b8-3+
InChIKeyLJNAWXXGMHLBDN-FPYGCLRLSA-N
XLogP1.03
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide (CID 170704778) is N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide is C/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is LJNAWXXGMHLBDN-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-3-8-16(21)18-11-6-4-5-7-12-19-17(22)15-9-13-20(14-10-15)25(2,23)24/h3,8,15H,4-7,9-14H2,1-2H3,(H,18,21)(H,19,22)/b8-3+.
What are the key properties of N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide?
N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 373.52 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(E)-but-2-enoyl]amino]hexyl]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 170704778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).