(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C14H19ClN2O3S — CID 79555256

IUPAC(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(CCl)CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H19ClN2O3S/c1-10(7-15)9-21(19,20)17-8-12-5-3-2-4-11(12)6-13(17)14(16)18/h2-5,10,13H,6-9H2,1H3,(H2,16,18)/t10?,13-/m0/s1
InChIKeyXFCVJSUPXZJSKX-HQVZTVAUSA-N
MW330.84 g/mol
LogP1.10
Rot. Bonds5

About (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 79555256) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID79555256
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(CCl)CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIInChI=1S/C14H19ClN2O3S/c1-10(7-15)9-21(19,20)17-8-12-5-3-2-4-11(12)6-13(17)14(16)18/h2-5,10,13H,6-9H2,1H3,(H2,16,18)/t10?,13-/m0/s1
InChIKeyXFCVJSUPXZJSKX-HQVZTVAUSA-N
XLogP1.10
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 79555256) is (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(CCl)CS(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O.
What is the InChIKey of (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XFCVJSUPXZJSKX-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-10(7-15)9-21(19,20)17-8-12-5-3-2-4-11(12)6-13(17)14(16)18/h2-5,10,13H,6-9H2,1H3,(H2,16,18)/t10?,13-/m0/s1.
What are the key properties of (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-chloro-2-methylpropyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 79555256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).