N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide

C20H27NO4S — CID 110314905

IUPACN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C20H27NO4S/c1-15(2)18(17-10-11-19(24-3)20(12-17)25-4)13-21-26(22,23)14-16-8-6-5-7-9-16/h5-12,15,18,21H,13-14H2,1-4H3
InChIKeyWMHHSBQGZFQFMO-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.56
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide

N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide (PubChem CID 110314905) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide
PubChem CID110314905
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(C(CNS(=O)(=O)Cc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C20H27NO4S/c1-15(2)18(17-10-11-19(24-3)20(12-17)25-4)13-21-26(22,23)14-16-8-6-5-7-9-16/h5-12,15,18,21H,13-14H2,1-4H3
InChIKeyWMHHSBQGZFQFMO-UHFFFAOYSA-N
XLogP3.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 110314900
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]acetamide
CID 110314862
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]furan-2-carboxamide
CID 110314871
methyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]sulfamoylmethyl]benzoate
CID 92646898
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-methylpropane-1-sulfonamide
CID 90613450
N-[1-(4-methoxyphenyl)-2-methylpropyl]-1-phenylmethanesulfonamide
CID 51249152
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037571
N-[2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-1-phenylmethanesulfonamide
CID 112503701
N-(4,5-dimethoxy-2-methylphenyl)-1-phenylmethanesulfonamide
CID 8516229
N-(2,2-dimethoxyethyl)-N-[(3,4-dimethoxyphenyl)-phenylmethyl]-1-phenylmethanesulfonamide
CID 10929009
N-(4-methoxy-3-methylphenyl)-1-phenylmethanesulfonamide
CID 110776446
N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-phenylmethanesulfonamide
CID 110787472

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide (CID 110314905) is N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide is COc1ccc(C(CNS(=O)(=O)Cc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide?
The InChIKey is WMHHSBQGZFQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15(2)18(17-10-11-19(24-3)20(12-17)25-4)13-21-26(22,23)14-16-8-6-5-7-9-16/h5-12,15,18,21H,13-14H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide?
N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)-3-methylbutyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 110314905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).