N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide

C21H27NO4S — CID 175081802

IUPACN-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@H](C(C)CO)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H27NO4S/c1-14-4-8-19(9-5-14)27(24,25)22-17-10-16-6-7-18(26-3)12-21(16)20(11-17)15(2)13-23/h4-9,12,15,17,20,22-23H,10-11,13H2,1-3H3/t15?,17-,20+/m1/s1
InChIKeyABFYMXZKZALYRR-DFWLKAPTSA-N
MW389.52 g/mol
LogP3.01
Rot. Bonds6

About N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide

N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide (PubChem CID 175081802) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide
PubChem CID175081802
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2c(c1)[C@H](C(C)CO)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C21H27NO4S/c1-14-4-8-19(9-5-14)27(24,25)22-17-10-16-6-7-18(26-3)12-21(16)20(11-17)15(2)13-23/h4-9,12,15,17,20,22-23H,10-11,13H2,1-3H3/t15?,17-,20+/m1/s1
InChIKeyABFYMXZKZALYRR-DFWLKAPTSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-methoxy-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-3-carboxylate
CID 102595137
N-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-3,5-dimethylbenzenesulfonamide
CID 53210049
4-methoxy-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)benzenesulfonamide
CID 154859038
4-chloro-N-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]benzenesulfonamide
CID 95117153
N-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-propylbenzenesulfonamide
CID 95117137
4-tert-butyl-N-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)benzenesulfonamide
CID 53210024
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzenesulfonamide
CID 165430397
N-(3-methoxy-9H-xanthen-9-yl)-4-methylbenzenesulfonamide
CID 102105075
diethyl 7-methoxy-4-[(4-methylphenyl)sulfonylamino]-4H-chromene-2,3-dicarboxylate
CID 102467673
N-[1-(2,4-dimethylbenzoyl)piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823683
N-[1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 94091199
4-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 22772651

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide (CID 175081802) is N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide is COc1ccc2c(c1)[C@H](C(C)CO)C[C@H](NS(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is ABFYMXZKZALYRR-DFWLKAPTSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-14-4-8-19(9-5-14)27(24,25)22-17-10-16-6-7-18(26-3)12-21(16)20(11-17)15(2)13-23/h4-9,12,15,17,20,22-23H,10-11,13H2,1-3H3/t15?,17-,20+/m1/s1.
What are the key properties of N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-4-(1-hydroxypropan-2-yl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 175081802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).