(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H26N2O3S — CID 26009087

About (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 26009087) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 26009087
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC[C@H](C)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC)cc1
• InChI: InChI=1S/C21H26N2O3S/c1-4-15(2)16-9-11-19(12-10-16)27(25,26)23-14-18-8-6-5-7-17(18)13-20(23)21(24)22-3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,24)/t15-,20+/m0/s1
• InChIKey: FABTYLXUNINPOY-MGPUTAFESA-N
• XLogP: 3.06
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 26009087) is (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC[C@H](C)c1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NC)cc1.

What is the InChIKey of (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is FABTYLXUNINPOY-MGPUTAFESA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-15(2)16-9-11-19(12-10-16)27(25,26)23-14-18-8-6-5-7-17(18)13-20(23)21(24)22-3/h5-12,15,20H,4,13-14H2,1-3H3,(H,22,24)/t15-,20+/m0/s1.

What are the key properties of (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 26009087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).