(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H21ClN2O3S2 — CID 55934929

About (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55934929) has the molecular formula C22H21ClN2O3S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55934929
• Molecular Formula: C22H21ClN2O3S2
• Molecular Weight: 461.01 g/mol
• Exact Mass: 460.07
• IUPAC Name: (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCCc1cccc(Cl)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C22H21ClN2O3S2/c23-19-8-3-5-16(13-19)10-11-24-22(26)20-14-17-6-1-2-7-18(17)15-25(20)30(27,28)21-9-4-12-29-21/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1
• InChIKey: ZDERLEQFITTZOA-FQEVSTJZSA-N
• XLogP: 3.88
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.01
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55934929) is (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCc1cccc(Cl)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.

What is the InChIKey of (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is ZDERLEQFITTZOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21ClN2O3S2/c23-19-8-3-5-16(13-19)10-11-24-22(26)20-14-17-6-1-2-7-18(17)15-25(20)30(27,28)21-9-4-12-29-21/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/t20-/m0/s1.

What are the key properties of (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(3-chlorophenyl)ethyl]-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55934929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).