N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride

C16H18Cl2F2N2O3S — CID 120584247

IUPACN-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H17ClF2N2O3S.ClH/c17-14-10-13(6-7-15(14)24-16(18)19)25(22,23)21(9-8-20)11-12-4-2-1-3-5-12;/h1-7,10,16H,8-9,11,20H2;1H
InChIKeyNXDBHFUYQKXUSP-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.51
Rot. Bonds8

About N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride

N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride (PubChem CID 120584247) has the molecular formula C16H18Cl2F2N2O3S and a molecular weight of 427.30 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
PubChem CID120584247
Molecular FormulaC16H18Cl2F2N2O3S
Molecular Weight427.30 g/mol
Exact Mass426.04
IUPAC NameN-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride
SMILESCl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C16H17ClF2N2O3S.ClH/c17-14-10-13(6-7-15(14)24-16(18)19)25(22,23)21(9-8-20)11-12-4-2-1-3-5-12;/h1-7,10,16H,8-9,11,20H2;1H
InChIKeyNXDBHFUYQKXUSP-UHFFFAOYSA-N
XLogP3.51
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-N-benzyl-4-methoxy-3-methylbenzenesulfonamide;hydrochloride
CID 120584192
N-(3-aminopropyl)-3-chloro-4-(difluoromethoxy)-N-methylbenzenesulfonamide
CID 115319094
N-(3-aminopropyl)-N-benzyl-2-(difluoromethoxy)benzenesulfonamide;hydrochloride
CID 120664041
3-chloro-4-(difluoromethoxy)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 55987865
N-(2-aminoethyl)-2-(difluoromethoxy)-N-(2-phenylethyl)benzenesulfonamide;hydrochloride
CID 120895699
N-(2-aminoethyl)-N-benzyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 120584317
N-(2-aminoethyl)-N-benzyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 120584242
2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-methylamino]acetic acid
CID 43351470
3-chloro-4-(difluoromethoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 115776409
N-(2-aminoethyl)-N-benzyl-5-bromo-2-methoxybenzenesulfonamide;hydrochloride
CID 120584229
N-(3-aminopropyl)-N-benzyl-4-propan-2-yloxybenzenesulfonamide
CID 120664319
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride (CID 120584247) is N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride is Cl.NCCN(Cc1ccccc1)S(=O)(=O)c1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride?
The InChIKey is NXDBHFUYQKXUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF2N2O3S.ClH/c17-14-10-13(6-7-15(14)24-16(18)19)25(22,23)21(9-8-20)11-12-4-2-1-3-5-12;/h1-7,10,16H,8-9,11,20H2;1H.
What are the key properties of N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride?
N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride has a molecular weight of 427.30 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-3-chloro-4-(difluoromethoxy)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120584247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).