N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide

C21H27NO4S — CID 90581247

IUPACN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC2(O)CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H27NO4S/c1-3-12-26-20-9-8-19(13-16(20)2)27(24,25)22-15-21(23)11-10-17-6-4-5-7-18(17)14-21/h4-9,13,22-23H,3,10-12,14-15H2,1-2H3
InChIKeyAKYKBVMDXXQVSF-UHFFFAOYSA-N
MW389.52 g/mol
LogP2.98
Rot. Bonds7

About N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide

N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide (PubChem CID 90581247) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide
PubChem CID90581247
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC2(O)CCc3ccccc3C2)cc1C
InChIInChI=1S/C21H27NO4S/c1-3-12-26-20-9-8-19(13-16(20)2)27(24,25)22-15-21(23)11-10-17-6-4-5-7-18(17)14-21/h4-9,13,22-23H,3,10-12,14-15H2,1-2H3
InChIKeyAKYKBVMDXXQVSF-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 90581195
3-chloro-4-fluoro-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105829
3-chloro-4-fluoro-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzenesulfonamide
CID 97105828
N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-4-methoxy-2-methylbenzenesulfonamide
CID 97042676
N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 90624265
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 121179187
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90581236
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]pyridine-3-sulfonamide
CID 90581181
N-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 91631210
3-methyl-N-(1-phenylethyl)-4-propoxybenzenesulfonamide
CID 45100411
N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-2-phenoxyethanesulfonamide
CID 97355232
N-(2-cyclohexyl-2-hydroxyethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 90498901

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide (CID 90581247) is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCC2(O)CCc3ccccc3C2)cc1C.
What is the InChIKey of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The InChIKey is AKYKBVMDXXQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-3-12-26-20-9-8-19(13-16(20)2)27(24,25)22-15-21(23)11-10-17-6-4-5-7-18(17)14-21/h4-9,13,22-23H,3,10-12,14-15H2,1-2H3.
What are the key properties of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide has a molecular weight of 389.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 90581247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).