3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride

C25H36Cl3N3O3S — CID 18539240

IUPAC3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccc(CC2CCN(CCCNc3cccc(Cl)c3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C25H34ClN3O3S.2ClH/c26-23-3-1-4-24(20-23)27-11-2-12-28-13-9-22(10-14-28)19-21-5-7-25(8-6-21)33(30,31)29-15-17-32-18-16-29;;/h1,3-8,20,22,27H,2,9-19H2;2*1H
InChIKeySTUIEIKDSKJRBV-UHFFFAOYSA-N
MW565.01 g/mol
LogP4.96
Rot. Bonds9

About 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride

3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride (PubChem CID 18539240) has the molecular formula C25H36Cl3N3O3S and a molecular weight of 565.01 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
PubChem CID18539240
Molecular FormulaC25H36Cl3N3O3S
Molecular Weight565.01 g/mol
Exact Mass563.15
IUPAC Name3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccc(CC2CCN(CCCNc3cccc(Cl)c3)CC2)cc1)N1CCOCC1
InChIInChI=1S/C25H34ClN3O3S.2ClH/c26-23-3-1-4-24(20-23)27-11-2-12-28-13-9-22(10-14-28)19-21-5-7-25(8-6-21)33(30,31)29-15-17-32-18-16-29;;/h1,3-8,20,22,27H,2,9-19H2;2*1H
InChIKeySTUIEIKDSKJRBV-UHFFFAOYSA-N
XLogP4.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.01
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2105999
4-Methyl-N-{1-[4-(morpholine-4-sulfonyl)-phenyl]-piperidin-4-ylmethyl}-benzenesulfonamide
CID 6489664
4-Chloro-N-{2-[4-(dimethylamino)phenyl]-2-(morpholin-4-YL)ethyl}benzene-1-sulfonamide
CID 16028347
Urea, N'-(4-chlorophenyl)-N-(3-(4-((4-(4-morpholinylsulfonyl)phenyl)methyl)-1-piperidinyl)propyl)-N-phenyl-
CID 3008347
2-chloro-N-(2-(4-(dimethylamino)phenyl)-2-morpholinoethyl)benzenesulfonamide
CID 43956585
N~2~-(3-chlorophenyl)-N~2~-[(4-methylphenyl)sulfonyl]-N-[2-(morpholin-4-yl)ethyl]glycinamide
CID 16486887
4-[(1S)-1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide
CID 156503637
4-[1-(3-chloro-2-morpholin-4-ylanilino)-2,2,2-trifluoroethyl]-N,N-dimethylbenzenesulfonamide
CID 156503911
N-(3-chloro-4-morpholin-4-ylphenyl)-4-methylbenzenesulfonamide
CID 2806964
(E)-N-(3-chloro-4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683173
3-chloro-4-fluoro-N-[2-(4-morpholin-4-ylphenyl)ethyl]benzenesulfonamide
CID 16890597
3-chloro-4-fluoro-N-[3-(4-morpholin-4-ylphenyl)propyl]benzenesulfonamide
CID 16890993

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The IUPAC name of 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride (CID 18539240) is 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride.
What is the SMILES notation for 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The canonical SMILES for 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride is Cl.Cl.O=S(=O)(c1ccc(CC2CCN(CCCNc3cccc(Cl)c3)CC2)cc1)N1CCOCC1.
What is the InChIKey of 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
The InChIKey is STUIEIKDSKJRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3S.2ClH/c26-23-3-1-4-24(20-23)27-11-2-12-28-13-9-22(10-14-28)19-21-5-7-25(8-6-21)33(30,31)29-15-17-32-18-16-29;;/h1,3-8,20,22,27H,2,9-19H2;2*1H.
What are the key properties of 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride?
3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride has a molecular weight of 565.01 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]aniline;dihydrochloride is sourced from PubChem (CID 18539240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).