N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide

C19H33N3O3S — CID 70001051

IUPACN-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide
SMILESCCCCCCC(=O)NS(=O)(=O)C1(CN)C=CC(N2CCCCC2)=CC1
InChIInChI=1S/C19H33N3O3S/c1-2-3-4-6-9-18(23)21-26(24,25)19(16-20)12-10-17(11-13-19)22-14-7-5-8-15-22/h10-12H,2-9,13-16,20H2,1H3,(H,21,23)
InChIKeyTYKGZDFGSCLYIT-UHFFFAOYSA-N
MW383.56 g/mol
LogP2.43
Rot. Bonds9

About N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide

N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide (PubChem CID 70001051) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide
PubChem CID70001051
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC NameN-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide
SMILESCCCCCCC(=O)NS(=O)(=O)C1(CN)C=CC(N2CCCCC2)=CC1
InChIInChI=1S/C19H33N3O3S/c1-2-3-4-6-9-18(23)21-26(24,25)19(16-20)12-10-17(11-13-19)22-14-7-5-8-15-22/h10-12H,2-9,13-16,20H2,1H3,(H,21,23)
InChIKeyTYKGZDFGSCLYIT-UHFFFAOYSA-N
XLogP2.43
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide?
The IUPAC name of N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide (CID 70001051) is N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide.
What is the SMILES notation for N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide?
The canonical SMILES for N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide is CCCCCCC(=O)NS(=O)(=O)C1(CN)C=CC(N2CCCCC2)=CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide?
The InChIKey is TYKGZDFGSCLYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-2-3-4-6-9-18(23)21-26(24,25)19(16-20)12-10-17(11-13-19)22-14-7-5-8-15-22/h10-12H,2-9,13-16,20H2,1H3,(H,21,23).
What are the key properties of N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide?
N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide has a molecular weight of 383.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-piperidin-1-ylcyclohexa-2,4-dien-1-yl]sulfonylheptanamide is sourced from PubChem (CID 70001051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).