2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide

C24H32Cl2N2O3S — CID 175429372

IUPAC2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide
SMILESCCCCOc1ccccc1S(=O)(=O)NCCN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N2O3S/c1-2-3-16-31-23-6-4-5-7-24(23)32(29,30)27-12-15-28-13-10-19(11-14-28)17-20-8-9-21(25)22(26)18-20/h4-9,18-19,27H,2-3,10-17H2,1H3
InChIKeyNBHAJNWHEVRAHK-UHFFFAOYSA-N
MW499.50 g/mol
LogP5.41
Rot. Bonds11

About 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide

2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 175429372) has the molecular formula C24H32Cl2N2O3S and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide
PubChem CID175429372
Molecular FormulaC24H32Cl2N2O3S
Molecular Weight499.50 g/mol
Exact Mass498.15
IUPAC Name2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide
SMILESCCCCOc1ccccc1S(=O)(=O)NCCN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H32Cl2N2O3S/c1-2-3-16-31-23-6-4-5-7-24(23)32(29,30)27-12-15-28-13-10-19(11-14-28)17-20-8-9-21(25)22(26)18-20/h4-9,18-19,27H,2-3,10-17H2,1H3
InChIKeyNBHAJNWHEVRAHK-UHFFFAOYSA-N
XLogP5.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 55.41
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

3-chloro-N-[[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 71454998
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861812
N-[(1R)-1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861859
N-[(1R)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164861950
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(3-fluorophenoxy)benzenesulfonamide
CID 164861977
N-[(2R)-1-(3,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861982
N-[1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862008
N-[(1S)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(3-fluorophenoxy)benzenesulfonamide
CID 164862037
N-[(1S)-1-(3,4-dichlorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862061
N-[1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862084
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-propoxypiperidin-1-yl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862109
N-[(1S)-1-(3,4-dichlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-fluorophenoxy)benzenesulfonamide
CID 164862130

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide (CID 175429372) is 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide is CCCCOc1ccccc1S(=O)(=O)NCCN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is NBHAJNWHEVRAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N2O3S/c1-2-3-16-31-23-6-4-5-7-24(23)32(29,30)27-12-15-28-13-10-19(11-14-28)17-20-8-9-21(25)22(26)18-20/h4-9,18-19,27H,2-3,10-17H2,1H3.
What are the key properties of 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide?
2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 499.50 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 175429372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).