(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H16ClFN2O3S2 — CID 52716039

IUPAC(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H16ClFN2O3S2/c21-15-7-3-8-16(19(15)22)23-20(25)17-11-13-5-1-2-6-14(13)12-24(17)29(26,27)18-9-4-10-28-18/h1-10,17H,11-12H2,(H,23,25)/t17-/m0/s1
InChIKeyZMZURIDVZODUMH-KRWDZBQOSA-N
MW450.94 g/mol
LogP4.29
Rot. Bonds4

About (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 52716039) has the molecular formula C20H16ClFN2O3S2 and a molecular weight of 450.94 g/mol. Its IUPAC name is (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID52716039
Molecular FormulaC20H16ClFN2O3S2
Molecular Weight450.94 g/mol
Exact Mass450.03
IUPAC Name(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1
InChIInChI=1S/C20H16ClFN2O3S2/c21-15-7-3-8-16(19(15)22)23-20(25)17-11-13-5-1-2-6-14(13)12-24(17)29(26,27)18-9-4-10-28-18/h1-10,17H,11-12H2,(H,23,25)/t17-/m0/s1
InChIKeyZMZURIDVZODUMH-KRWDZBQOSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 52716039) is (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1cccc(Cl)c1F)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1.
What is the InChIKey of (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZMZURIDVZODUMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16ClFN2O3S2/c21-15-7-3-8-16(19(15)22)23-20(25)17-11-13-5-1-2-6-14(13)12-24(17)29(26,27)18-9-4-10-28-18/h1-10,17H,11-12H2,(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-chloro-2-fluorophenyl)-2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 52716039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).