N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide

C22H29NO3S — CID 3151099

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-9-11-20(12-10-18)27(24,25)23-15-13-22(19-7-5-4-6-8-19)14-16-26-21(2,3)17-22/h4-12,23H,13-17H2,1-3H3
InChIKeyFQEHITHZYXVBBU-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.19
Rot. Bonds6

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 3151099) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID3151099
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C22H29NO3S/c1-18-9-11-20(12-10-18)27(24,25)23-15-13-22(19-7-5-4-6-8-19)14-16-26-21(2,3)17-22/h4-12,23H,13-17H2,1-3H3
InChIKeyFQEHITHZYXVBBU-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide (CID 3151099) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is FQEHITHZYXVBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-18-9-11-20(12-10-18)27(24,25)23-15-13-22(19-7-5-4-6-8-19)14-16-26-21(2,3)17-22/h4-12,23H,13-17H2,1-3H3.
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 387.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 3151099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).