N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

C26H33N3O4S — CID 93076292

About N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide

N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (PubChem CID 93076292) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• PubChem CID: 93076292
• Molecular Formula: C26H33N3O4S
• Molecular Weight: 483.63 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C26H33N3O4S/c1-2-25(30)27-21-12-14-22(15-13-21)34(32,33)29-17-16-19-8-6-7-11-23(19)24(29)18-26(31)28-20-9-4-3-5-10-20/h6-8,11-15,20,24H,2-5,9-10,16-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1
• InChIKey: OSLBUMOYYOSDCM-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The IUPAC name of N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide (CID 93076292) is N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide.

What is the SMILES notation for N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The canonical SMILES for N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

The InChIKey is OSLBUMOYYOSDCM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-2-25(30)27-21-12-14-22(15-13-21)34(32,33)29-17-16-19-8-6-7-11-23(19)24(29)18-26(31)28-20-9-4-3-5-10-20/h6-8,11-15,20,24H,2-5,9-10,16-18H2,1H3,(H,27,30)(H,28,31)/t24-/m0/s1.

What are the key properties of N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide?

N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide has a molecular weight of 483.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S)-1-[2-(cyclohexylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanamide is sourced from PubChem (CID 93076292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).