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

C25H26Cl3N3O3S — CID 59849845

IUPAC3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCC2CCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl3N3O3S/c26-19-13-24(31-35(32,33)21-9-10-22(27)23(28)14-21)25(30-16-19)34-20-7-5-18(6-8-20)15-29-12-11-17-3-1-2-4-17/h5-10,13-14,16-17,29,31H,1-4,11-12,15H2
InChIKeyRNSNZQUUSDUNCC-UHFFFAOYSA-N
MW554.93 g/mol
LogP7.30
Rot. Bonds10

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

3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (PubChem CID 59849845) has the molecular formula C25H26Cl3N3O3S and a molecular weight of 554.93 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
PubChem CID59849845
Molecular FormulaC25H26Cl3N3O3S
Molecular Weight554.93 g/mol
Exact Mass553.08
IUPAC Name3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCC2CCCC2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl3N3O3S/c26-19-13-24(31-35(32,33)21-9-10-22(27)23(28)14-21)25(30-16-19)34-20-7-5-18(6-8-20)15-29-12-11-17-3-1-2-4-17/h5-10,13-14,16-17,29,31H,1-4,11-12,15H2
InChIKeyRNSNZQUUSDUNCC-UHFFFAOYSA-N
XLogP7.30
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.93
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-piperidin-1-ylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide
CID 59849818
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-[4-[(4,5-dihydro-1,3-thiazol-2-ylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 87747839
3,4-dichloro-N-[5-chloro-2-[3-(methoxymethyl)phenoxy]-3-pyridinyl]benzenesulfonamide
CID 71190450
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]benzamide
CID 59849824
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
N-[(4-chlorophenyl)methyl]-2-cyclohexylethanamine
CID 63448624
5-[4-[(2-cyclopentylethylamino)methyl]phenoxy]pyridine-2-carboxamide;methanesulfonic acid
CID 87560491
4-chloro-N-(5-chloro-2-methoxy-3-pyridinyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67227108
methyl 2-[[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]-2-pyridinyl]oxy]-6-fluorobenzoate
CID 59849998

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide (CID 59849845) is 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1Oc1ccc(CNCCC2CCCC2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
The InChIKey is RNSNZQUUSDUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N3O3S/c26-19-13-24(31-35(32,33)21-9-10-22(27)23(28)14-21)25(30-16-19)34-20-7-5-18(6-8-20)15-29-12-11-17-3-1-2-4-17/h5-10,13-14,16-17,29,31H,1-4,11-12,15H2.
What are the key properties of 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide?
3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide has a molecular weight of 554.93 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-chloro-2-[4-[(2-cyclopentylethylamino)methyl]phenoxy]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 59849845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).