N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide

C20H24Cl2N2O3S — CID 171593499

IUPACN-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
SMILESCN(COC1CCC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O3S/c1-24(14-27-16-6-5-7-16)13-20(15-10-11-18(21)19(22)12-15)23-28(25,26)17-8-3-2-4-9-17/h2-4,8-12,16,20,23H,5-7,13-14H2,1H3
InChIKeyZNFHKDNFNSZJLW-UHFFFAOYSA-N
MW443.40 g/mol
LogP4.47
Rot. Bonds9

About N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide

N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide (PubChem CID 171593499) has the molecular formula C20H24Cl2N2O3S and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
PubChem CID171593499
Molecular FormulaC20H24Cl2N2O3S
Molecular Weight443.40 g/mol
Exact Mass442.09
IUPAC NameN-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
SMILESCN(COC1CCC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24Cl2N2O3S/c1-24(14-27-16-6-5-7-16)13-20(15-10-11-18(21)19(22)12-15)23-28(25,26)17-8-3-2-4-9-17/h2-4,8-12,16,20,23H,5-7,13-14H2,1H3
InChIKeyZNFHKDNFNSZJLW-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 171593445
N-[1-(3,4-dichlorophenyl)-2-[methyl(pentyl)amino]ethyl]benzenesulfonamide
CID 171593382
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-phenoxybenzenesulfonamide
CID 164861909
4-(cyclopentylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164862511
4-(cyclohexylamino)-N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 164861813
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 164861902
4-[[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]-N-phenylbenzamide
CID 164861878
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-3,5-difluorobenzenesulfonamide
CID 164862062
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
CID 164862329
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]naphthalene-1-sulfonamide
CID 164862540
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862402

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide (CID 171593499) is N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide is CN(COC1CCC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The InChIKey is ZNFHKDNFNSZJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3S/c1-24(14-27-16-6-5-7-16)13-20(15-10-11-18(21)19(22)12-15)23-28(25,26)17-8-3-2-4-9-17/h2-4,8-12,16,20,23H,5-7,13-14H2,1H3.
What are the key properties of N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide has a molecular weight of 443.40 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclobutyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 171593499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).