N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide

C22H33NO4S — CID 90624265

IUPACN-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC2(OC)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C22H33NO4S/c1-4-7-27-21-6-5-20(8-15(21)2)28(24,25)23-14-22(26-3)18-10-16-9-17(12-18)13-19(22)11-16/h5-6,8,16-19,23H,4,7,9-14H2,1-3H3
InChIKeyXHSWRDKOWQLAGA-UHFFFAOYSA-N
MW407.58 g/mol
LogP3.90
Rot. Bonds8

About N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide

N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide (PubChem CID 90624265) has the molecular formula C22H33NO4S and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
PubChem CID90624265
Molecular FormulaC22H33NO4S
Molecular Weight407.58 g/mol
Exact Mass407.21
IUPAC NameN-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
SMILESCCCOc1ccc(S(=O)(=O)NCC2(OC)C3CC4CC(C3)CC2C4)cc1C
InChIInChI=1S/C22H33NO4S/c1-4-7-27-21-6-5-20(8-15(21)2)28(24,25)23-14-22(26-3)18-10-16-9-17(12-18)13-19(22)11-16/h5-6,8,16-19,23H,4,7,9-14H2,1-3H3
InChIKeyXHSWRDKOWQLAGA-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxy-2-adamantyl)methyl]-2,5-dimethylbenzenesulfonamide
CID 90624211
N-cycloheptyl-3-methyl-4-propoxybenzenesulfonamide
CID 35202091
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 90581247
N-[(4-methoxyphenyl)methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 91669706
N-[(2-methoxy-2-adamantyl)methyl]-5-methylthiophene-2-sulfonamide
CID 90624207
N-(2-cyclohexyl-2-hydroxyethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 90498901
3-methyl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-4-propoxybenzenesulfonamide
CID 16887576
N-[(2-methoxy-2-adamantyl)methyl]naphthalene-1-sulfonamide
CID 90624243
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 121179187
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-4-propoxybenzenesulfonamide
CID 16644771
4-butoxy-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 27243561
N-[[1-(furan-2-ylmethyl)piperidin-4-yl]methyl]-3-methyl-4-propoxybenzenesulfonamide
CID 16888241

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The IUPAC name of N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide (CID 90624265) is N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide is CCCOc1ccc(S(=O)(=O)NCC2(OC)C3CC4CC(C3)CC2C4)cc1C.
What is the InChIKey of N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
The InChIKey is XHSWRDKOWQLAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S/c1-4-7-27-21-6-5-20(8-15(21)2)28(24,25)23-14-22(26-3)18-10-16-9-17(12-18)13-19(22)11-16/h5-6,8,16-19,23H,4,7,9-14H2,1-3H3.
What are the key properties of N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide?
N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide has a molecular weight of 407.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-2-adamantyl)methyl]-3-methyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 90624265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).