N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C18H21ClN2O4S — CID 120664232

IUPACN-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESNCCCN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H21ClN2O4S/c19-15-11-16-17(25-10-9-24-16)12-18(15)26(22,23)21(8-4-7-20)13-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10,13,20H2
InChIKeyUADXSLKZDRLUDK-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.65
Rot. Bonds7

About N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 120664232) has the molecular formula C18H21ClN2O4S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID120664232
Molecular FormulaC18H21ClN2O4S
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC NameN-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESNCCCN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C18H21ClN2O4S/c19-15-11-16-17(25-10-9-24-16)12-18(15)26(22,23)21(8-4-7-20)13-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10,13,20H2
InChIKeyUADXSLKZDRLUDK-UHFFFAOYSA-N
XLogP2.65
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 120584242
N-(3-aminopropyl)-N-benzyl-2,6-difluorobenzenesulfonamide
CID 120664086
N-(3-aminopropyl)-N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 120648747
N-(3-aminopropyl)-N-benzyl-2-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120664041
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-benzyl-2-chloro-N-(2-chloroethyl)benzenesulfonamide
CID 63396801
N-benzyl-N-(2-chloroethyl)-2-fluorobenzenesulfonamide
CID 63396541
N-(3-aminopropyl)-N-benzyl-1,1-difluoromethanesulfonamide
CID 107366466

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 120664232) is N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is NCCCN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is UADXSLKZDRLUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4S/c19-15-11-16-17(25-10-9-24-16)12-18(15)26(22,23)21(8-4-7-20)13-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10,13,20H2.
What are the key properties of N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 396.90 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 120664232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).