N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C18H21N3O3S — CID 119282551

IUPACN-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-25(23,24)21-16-9-7-15(8-10-16)20-18(22)17-11-13-5-3-4-6-14(13)12-19-17/h3-10,17,19,21H,2,11-12H2,1H3,(H,20,22)
InChIKeyNJGJKFRFCIITSC-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.10
Rot. Bonds5

About N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 119282551) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID119282551
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C18H21N3O3S/c1-2-25(23,24)21-16-9-7-15(8-10-16)20-18(22)17-11-13-5-3-4-6-14(13)12-19-17/h3-10,17,19,21H,2,11-12H2,1H3,(H,20,22)
InChIKeyNJGJKFRFCIITSC-UHFFFAOYSA-N
XLogP2.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-propylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103307530
N-[4-(2-hydroxyethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279684
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896209
(3S)-N-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103287323
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119841210
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119841209
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43124629
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 119282551) is N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCS(=O)(=O)Nc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1.
What is the InChIKey of N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is NJGJKFRFCIITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-2-25(23,24)21-16-9-7-15(8-10-16)20-18(22)17-11-13-5-3-4-6-14(13)12-19-17/h3-10,17,19,21H,2,11-12H2,1H3,(H,20,22).
What are the key properties of N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 119282551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).