N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide

C21H26ClNO3S2 — CID 70653662

IUPACN-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(SC)c2)C2CCOCC2)cc1
InChIInChI=1S/C21H26ClNO3S2/c1-3-16-4-7-19(8-5-16)28(24,25)23(18-10-12-26-13-11-18)15-17-6-9-20(22)21(14-17)27-2/h4-9,14,18H,3,10-13,15H2,1-2H3
InChIKeyNGZKBQGEEOBCNX-UHFFFAOYSA-N
MW440.03 g/mol
LogP4.99
Rot. Bonds7

About N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide

N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 70653662) has the molecular formula C21H26ClNO3S2 and a molecular weight of 440.03 g/mol. Its IUPAC name is N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID70653662
Molecular FormulaC21H26ClNO3S2
Molecular Weight440.03 g/mol
Exact Mass439.10
IUPAC NameN-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(SC)c2)C2CCOCC2)cc1
InChIInChI=1S/C21H26ClNO3S2/c1-3-16-4-7-19(8-5-16)28(24,25)23(18-10-12-26-13-11-18)15-17-6-9-20(22)21(14-17)27-2/h4-9,14,18H,3,10-13,15H2,1-2H3
InChIKeyNGZKBQGEEOBCNX-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.03
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide (CID 70653662) is N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide is CCc1ccc(S(=O)(=O)N(Cc2ccc(Cl)c(SC)c2)C2CCOCC2)cc1.
What is the InChIKey of N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is NGZKBQGEEOBCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3S2/c1-3-16-4-7-19(8-5-16)28(24,25)23(18-10-12-26-13-11-18)15-17-6-9-20(22)21(14-17)27-2/h4-9,14,18H,3,10-13,15H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide?
N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 440.03 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylsulfanylphenyl)methyl]-4-ethyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 70653662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).