2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate

C39H44Cl4N2O8S3 — CID 159627241

IUPAC2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCCN(S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H23Cl2NO5S2.C19H21Cl2NO3S/c1-29(24,25)28-13-11-20(16-8-9-18(21)19(22)14-16)10-5-12-23(15-20)30(26,27)17-6-3-2-4-7-17;20-17-8-7-15(13-18(17)21)19(10-12-23)9-4-11-22(14-19)26(24,25)16-5-2-1-3-6-16/h2-4,6-9,14H,5,10-13,15H2,1H3;1-3,5-8,13,23H,4,9-12,14H2
InChIKeyMOQRVRTYWVCWSX-UHFFFAOYSA-N
MW906.80 g/mol
LogP8.18
Rot. Bonds12

About 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate

2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate (PubChem CID 159627241) has the molecular formula C39H44Cl4N2O8S3 and a molecular weight of 906.80 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate
PubChem CID159627241
Molecular FormulaC39H44Cl4N2O8S3
Molecular Weight906.80 g/mol
Exact Mass904.10
IUPAC Name2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCCN(S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H23Cl2NO5S2.C19H21Cl2NO3S/c1-29(24,25)28-13-11-20(16-8-9-18(21)19(22)14-16)10-5-12-23(15-20)30(26,27)17-6-3-2-4-7-17;20-17-8-7-15(13-18(17)21)19(10-12-23)9-4-11-22(14-19)26(24,25)16-5-2-1-3-6-16/h2-4,6-9,14H,5,10-13,15H2,1H3;1-3,5-8,13,23H,4,9-12,14H2
InChIKeyMOQRVRTYWVCWSX-UHFFFAOYSA-N
XLogP8.18
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.80
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate (CID 159627241) is 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1(c2ccc(Cl)c(Cl)c2)CCCN(S(=O)(=O)c2ccccc2)C1.O=S(=O)(c1ccccc1)N1CCCC(CCO)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate?
The InChIKey is MOQRVRTYWVCWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO5S2.C19H21Cl2NO3S/c1-29(24,25)28-13-11-20(16-8-9-18(21)19(22)14-16)10-5-12-23(15-20)30(26,27)17-6-3-2-4-7-17;20-17-8-7-15(13-18(17)21)19(10-12-23)9-4-11-22(14-19)26(24,25)16-5-2-1-3-6-16/h2-4,6-9,14H,5,10-13,15H2,1H3;1-3,5-8,13,23H,4,9-12,14H2.
What are the key properties of 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate?
2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate has a molecular weight of 906.80 g/mol, XLogP of 8.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethanol;2-[1-(benzenesulfonyl)-3-(3,4-dichlorophenyl)piperidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 159627241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).