(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C14H20N2O3S — CID 93451421

IUPAC(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)8-4-7-15-14(17)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyOJHJWLXMPNWSON-ZDUSSCGKSA-N
MW296.39 g/mol
LogP0.25
Rot. Bonds5

About (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 93451421) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID93451421
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C14H20N2O3S/c1-20(18,19)8-4-7-15-14(17)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyOJHJWLXMPNWSON-ZDUSSCGKSA-N
XLogP0.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-sulfamoylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896423
(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896151
N-pentyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24699121
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
N-(3-methoxypropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4903679
N-[3-[methyl(propan-2-yl)amino]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106047759
(3S)-N-(5-amino-5-oxopentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106235752
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
(3R)-N-(3-cyanopropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62665883
(3R)-N-pent-4-ynyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106222105
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323
ethyl 4-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 104896592

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 93451421) is (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OJHJWLXMPNWSON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-20(18,19)8-4-7-15-14(17)13-9-11-5-2-3-6-12(11)10-16-13/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,15,17)/t13-/m0/s1.
What are the key properties of (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 296.39 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methylsulfonylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 93451421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).