(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

C22H28N3O3S+ — CID 8876908

IUPAC(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C22H27N3O3S/c1-17(24-15-12-18-6-2-3-7-19(18)16-24)22(26)23-20-8-10-21(11-9-20)29(27,28)25-13-4-5-14-25/h8-12,15-17H,2-7,13-14H2,1H3/p+1/t17-/m0/s1
InChIKeyFCHOBHJQXLVRSE-KRWDZBQOSA-O
MW414.55 g/mol
LogP2.84
Rot. Bonds5

About (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide

(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (PubChem CID 8876908) has the molecular formula C22H28N3O3S+ and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
PubChem CID8876908
Molecular FormulaC22H28N3O3S+
Molecular Weight414.55 g/mol
Exact Mass414.18
IUPAC Name(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1ccc2c(c1)CCCC2
InChIInChI=1S/C22H27N3O3S/c1-17(24-15-12-18-6-2-3-7-19(18)16-24)22(26)23-20-8-10-21(11-9-20)29(27,28)25-13-4-5-14-25/h8-12,15-17H,2-7,13-14H2,1H3/p+1/t17-/m0/s1
InChIKeyFCHOBHJQXLVRSE-KRWDZBQOSA-O
XLogP2.84
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8773502
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 8773605
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
(2S)-2-(2,3-dihydroindol-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2091402
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100517901
2-[1-(2-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55352204
(2S)-N-(2-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876911
(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876903

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The IUPAC name of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide (CID 8876908) is (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The canonical SMILES for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[n+]1ccc2c(c1)CCCC2.
What is the InChIKey of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
The InChIKey is FCHOBHJQXLVRSE-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H27N3O3S/c1-17(24-15-12-18-6-2-3-7-19(18)16-24)22(26)23-20-8-10-21(11-9-20)29(27,28)25-13-4-5-14-25/h8-12,15-17H,2-7,13-14H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide?
(2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide has a molecular weight of 414.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide is sourced from PubChem (CID 8876908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).