4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride

C14H24Cl3N3O4S — CID 154895062

IUPAC4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCNCC1(O)CNCCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O4S.2ClH/c15-12-1-3-13(4-2-12)23(20,21)18-6-5-16-9-14(19)10-17-7-8-22-11-14;;/h1-4,16-19H,5-11H2;2*1H
InChIKeyZYFHSSOLRXELLW-UHFFFAOYSA-N
MW436.79 g/mol
LogP0.40
Rot. Bonds7

About 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride

4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride (PubChem CID 154895062) has the molecular formula C14H24Cl3N3O4S and a molecular weight of 436.79 g/mol. Its IUPAC name is 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride.

Molecular Properties

Compound Name4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride
PubChem CID154895062
Molecular FormulaC14H24Cl3N3O4S
Molecular Weight436.79 g/mol
Exact Mass435.06
IUPAC Name4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride
SMILESCl.Cl.O=S(=O)(NCCNCC1(O)CNCCOC1)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN3O4S.2ClH/c15-12-1-3-13(4-2-12)23(20,21)18-6-5-16-9-14(19)10-17-7-8-22-11-14;;/h1-4,16-19H,5-11H2;2*1H
InChIKeyZYFHSSOLRXELLW-UHFFFAOYSA-N
XLogP0.40
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.79
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154897014
4-chloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 6737413
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
3,4-difluoro-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125440671
4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
6-[[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154925001
3-chloro-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125443896

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The IUPAC name of 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride (CID 154895062) is 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride.
What is the SMILES notation for 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The canonical SMILES for 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride is Cl.Cl.O=S(=O)(NCCNCC1(O)CNCCOC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride?
The InChIKey is ZYFHSSOLRXELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O4S.2ClH/c15-12-1-3-13(4-2-12)23(20,21)18-6-5-16-9-14(19)10-17-7-8-22-11-14;;/h1-4,16-19H,5-11H2;2*1H.
What are the key properties of 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride?
4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride has a molecular weight of 436.79 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(6-hydroxy-1,4-oxazepan-6-yl)methylamino]ethyl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 154895062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).