N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride

C25H28Cl2N2O3S — CID 174454038

IUPACN-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(Cl)cc1Cc1ccccc1OCCCN1CCC1)c1ccccc1
InChIInChI=1S/C25H27ClN2O3S.ClH/c26-22-12-13-24(27-32(29,30)23-9-2-1-3-10-23)21(19-22)18-20-8-4-5-11-25(20)31-17-7-16-28-14-6-15-28;/h1-5,8-13,19,27H,6-7,14-18H2;1H
InChIKeyXGAJMEGEPZOCGQ-UHFFFAOYSA-N
MW507.48 g/mol
LogP5.63
Rot. Bonds10

About N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride

N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride (PubChem CID 174454038) has the molecular formula C25H28Cl2N2O3S and a molecular weight of 507.48 g/mol. Its IUPAC name is N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride
PubChem CID174454038
Molecular FormulaC25H28Cl2N2O3S
Molecular Weight507.48 g/mol
Exact Mass506.12
IUPAC NameN-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(Cl)cc1Cc1ccccc1OCCCN1CCC1)c1ccccc1
InChIInChI=1S/C25H27ClN2O3S.ClH/c26-22-12-13-24(27-32(29,30)23-9-2-1-3-10-23)21(19-22)18-20-8-4-5-11-25(20)31-17-7-16-28-14-6-15-28;/h1-5,8-13,19,27H,6-7,14-18H2;1H
InChIKeyXGAJMEGEPZOCGQ-UHFFFAOYSA-N
XLogP5.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]phenyl]benzenesulfonamide
CID 19776812
N-(2,5-dichlorophenyl)-1-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]methanesulfonamide;hydrochloride
CID 22275065
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
N-[5-bromo-2-(3-piperidin-1-ylpropoxy)-3-pyridinyl]benzenesulfonamide
CID 165374146
4-methyl-N-[2-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 169370607
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
4-chloro-N-[[2-[3-(4-oxopiperidin-1-yl)propoxy]phenyl]methyl]-N-phenylbenzenesulfonamide
CID 22275371
(E)-N-(2,5-dichlorophenyl)-2-phenyl-N-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethenesulfonamide
CID 22276133
N-(5-chloro-2-ethoxyphenyl)benzenesulfonamide
CID 47310702
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine
CID 10496628
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride (CID 174454038) is N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1ccc(Cl)cc1Cc1ccccc1OCCCN1CCC1)c1ccccc1.
What is the InChIKey of N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride?
The InChIKey is XGAJMEGEPZOCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S.ClH/c26-22-12-13-24(27-32(29,30)23-9-2-1-3-10-23)21(19-22)18-20-8-4-5-11-25(20)31-17-7-16-28-14-6-15-28;/h1-5,8-13,19,27H,6-7,14-18H2;1H.
What are the key properties of N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride?
N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride has a molecular weight of 507.48 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-(azetidin-1-yl)propoxy]phenyl]methyl]-4-chlorophenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 174454038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).