N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide

C21H34F2N2O4S — CID 22567768

IUPACN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H34F2N2O4S/c1-3-25(13-14-26)12-4-5-15-29-18-8-6-17(7-9-18)24(2)30(27,28)19-10-11-20(22)21(23)16-19/h10-11,16-18,26H,3-9,12-15H2,1-2H3
InChIKeyZZDLIANKVRCRME-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.01
Rot. Bonds12

About N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide

N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide (PubChem CID 22567768) has the molecular formula C21H34F2N2O4S and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
PubChem CID22567768
Molecular FormulaC21H34F2N2O4S
Molecular Weight448.58 g/mol
Exact Mass448.22
IUPAC NameN-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide
SMILESCCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C21H34F2N2O4S/c1-3-25(13-14-26)12-4-5-15-29-18-8-6-17(7-9-18)24(2)30(27,28)19-10-11-20(22)21(23)16-19/h10-11,16-18,26H,3-9,12-15H2,1-2H3
InChIKeyZZDLIANKVRCRME-UHFFFAOYSA-N
XLogP3.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide (CID 22567768) is N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide is CCN(CCO)CCCCOC1CCC(N(C)S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
The InChIKey is ZZDLIANKVRCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F2N2O4S/c1-3-25(13-14-26)12-4-5-15-29-18-8-6-17(7-9-18)24(2)30(27,28)19-10-11-20(22)21(23)16-19/h10-11,16-18,26H,3-9,12-15H2,1-2H3.
What are the key properties of N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide?
N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide has a molecular weight of 448.58 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[ethyl(2-hydroxyethyl)amino]butoxy]cyclohexyl]-3,4-difluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 22567768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).