3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

C25H27Cl3N4O3S — CID 59849818

IUPAC3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCN2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl3N4O3S/c26-19-14-24(31-36(33,34)21-8-9-22(27)23(28)15-21)25(30-17-19)35-20-6-4-18(5-7-20)16-29-10-13-32-11-2-1-3-12-32/h4-9,14-15,17,29,31H,1-3,10-13,16H2
InChIKeyTZYMNEJYBDCOKX-UHFFFAOYSA-N
MW569.94 g/mol
LogP6.21
Rot. Bonds10

About 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide

3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (PubChem CID 59849818) has the molecular formula C25H27Cl3N4O3S and a molecular weight of 569.94 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
PubChem CID59849818
Molecular FormulaC25H27Cl3N4O3S
Molecular Weight569.94 g/mol
Exact Mass568.09
IUPAC Name3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCN2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H27Cl3N4O3S/c26-19-14-24(31-36(33,34)21-8-9-22(27)23(28)15-21)25(30-17-19)35-20-6-4-18(5-7-20)16-29-10-13-32-11-2-1-3-12-32/h4-9,14-15,17,29,31H,1-3,10-13,16H2
InChIKeyTZYMNEJYBDCOKX-UHFFFAOYSA-N
XLogP6.21
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.94
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849845
3,4-dichloro-N-[5-chloro-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849957
3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
3-[[5-chloro-3-[[3-chloro-4-(trifluoromethyl)phenyl]sulfonylamino]-2-pyridinyl]oxy]-N-(3-piperidin-1-ylpropyl)benzamide
CID 59849958
3,4-dichloro-N-[5-chloro-2-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87747839
N-[(3,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 5039009
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
CID 59849824
N-[(4-chlorophenyl)methyl]-2-piperidin-1-ylethanamine
CID 60684360
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(1-methylpyrrolidin-3-yl)benzamide
CID 59849960
2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 59850007
3,4-dichloro-N-[5-chloro-2-[3-[[[(2S)-2-(hydroxymethyl)-3-(1H-imidazol-5-yl)propyl]amino]methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849925
2-piperidin-1-yl-N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 10269848

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (CID 59849818) is 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCN2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The InChIKey is TZYMNEJYBDCOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl3N4O3S/c26-19-14-24(31-36(33,34)21-8-9-22(27)23(28)15-21)25(30-17-19)35-20-6-4-18(5-7-20)16-29-10-13-32-11-2-1-3-12-32/h4-9,14-15,17,29,31H,1-3,10-13,16H2.
What are the key properties of 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide has a molecular weight of 569.94 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-[4-[(2-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59849818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).