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

C19H22Cl2N2O3S — CID 171593445

IUPACN-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
SMILESCN(COC1CC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3S/c1-23(13-26-15-8-9-15)12-19(14-7-10-17(20)18(21)11-14)22-27(24,25)16-5-3-2-4-6-16/h2-7,10-11,15,19,22H,8-9,12-13H2,1H3
InChIKeyPQHUZYWPMXYUIF-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.08
Rot. Bonds9

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

N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide (PubChem CID 171593445) has the molecular formula C19H22Cl2N2O3S and a molecular weight of 429.37 g/mol. Its IUPAC name is N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
PubChem CID171593445
Molecular FormulaC19H22Cl2N2O3S
Molecular Weight429.37 g/mol
Exact Mass428.07
IUPAC NameN-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
SMILESCN(COC1CC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O3S/c1-23(13-26-15-8-9-15)12-19(14-7-10-17(20)18(21)11-14)22-27(24,25)16-5-3-2-4-6-16/h2-7,10-11,15,19,22H,8-9,12-13H2,1H3
InChIKeyPQHUZYWPMXYUIF-UHFFFAOYSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide (CID 171593445) is N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide is CN(COC1CC1)CC(NS(=O)(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
The InChIKey is PQHUZYWPMXYUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3S/c1-23(13-26-15-8-9-15)12-19(14-7-10-17(20)18(21)11-14)22-27(24,25)16-5-3-2-4-6-16/h2-7,10-11,15,19,22H,8-9,12-13H2,1H3.
What are the key properties of N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide?
N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide has a molecular weight of 429.37 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[cyclopropyloxymethyl(methyl)amino]-1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 171593445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).