(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C22H18ClNO4S — CID 10717393

IUPAC(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m0/s1
InChIKeySYWYPZBBYKAKMH-NRFANRHFSA-N
MW427.91 g/mol
LogP4.21
Rot. Bonds4

About (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10717393) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10717393
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m0/s1
InChIKeySYWYPZBBYKAKMH-NRFANRHFSA-N
XLogP4.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10717393) is (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SYWYPZBBYKAKMH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c23-19-9-5-15(6-10-19)16-7-11-20(12-8-16)29(27,28)24-14-18-4-2-1-3-17(18)13-21(24)22(25)26/h1-12,21H,13-14H2,(H,25,26)/t21-/m0/s1.
What are the key properties of (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 427.91 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10717393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).