4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide

C22H22N2O4S — CID 28553682

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1
InChIInChI=1S/C22H22N2O4S/c1-16(21-7-4-14-28-21)23-22(25)18-8-10-20(11-9-18)29(26,27)24-13-12-17-5-2-3-6-19(17)15-24/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyGNBUTDQDJHSTBZ-MRXNPFEDSA-N
MW410.50 g/mol
LogP3.52
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide (PubChem CID 28553682) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
PubChem CID28553682
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1
InChIInChI=1S/C22H22N2O4S/c1-16(21-7-4-14-28-21)23-22(25)18-8-10-20(11-9-18)29(26,27)24-13-12-17-5-2-3-6-19(17)15-24/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/t16-/m1/s1
InChIKeyGNBUTDQDJHSTBZ-MRXNPFEDSA-N
XLogP3.52
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(furan-2-yl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 8856521
N-[(1S)-1-(furan-2-yl)ethyl]-4-morpholin-4-ylsulfonylbenzamide
CID 8856511
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 2458744
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
CID 6363547
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(1-methoxypropan-2-yl)benzamide
CID 42904855
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propylbenzamide
CID 32736672
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]benzamide
CID 16559256
4-(difluoromethylsulfonyl)-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 8856828
N-[(1S)-1-(furan-2-yl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 9481709
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44922063
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(9,10-dioxoanthracen-1-yl)benzamide
CID 3497381
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,4,5-trimethylthiophene-3-carboxamide
CID 18575159

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide (CID 28553682) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide?
The InChIKey is GNBUTDQDJHSTBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16(21-7-4-14-28-21)23-22(25)18-8-10-20(11-9-18)29(26,27)24-13-12-17-5-2-3-6-19(17)15-24/h2-11,14,16H,12-13,15H2,1H3,(H,23,25)/t16-/m1/s1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide has a molecular weight of 410.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(1R)-1-(furan-2-yl)ethyl]benzamide is sourced from PubChem (CID 28553682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).