N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide

C22H26ClNO3S — CID 15945501

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(c1)C(SCC(=O)NCCc1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C22H26ClNO3S/c1-22(2)13-20(18-12-17(26-3)8-9-19(18)27-22)28-14-21(25)24-11-10-15-4-6-16(23)7-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,25)
InChIKeyBHVPYBLJJDGNHJ-UHFFFAOYSA-N
MW419.97 g/mol
LogP5.04
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide (PubChem CID 15945501) has the molecular formula C22H26ClNO3S and a molecular weight of 419.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
PubChem CID15945501
Molecular FormulaC22H26ClNO3S
Molecular Weight419.97 g/mol
Exact Mass419.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide
SMILESCOc1ccc2c(c1)C(SCC(=O)NCCc1ccc(Cl)cc1)CC(C)(C)O2
InChIInChI=1S/C22H26ClNO3S/c1-22(2)13-20(18-12-17(26-3)8-9-19(18)27-22)28-14-21(25)24-11-10-15-4-6-16(23)7-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,25)
InChIKeyBHVPYBLJJDGNHJ-UHFFFAOYSA-N
XLogP5.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.97
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide (CID 15945501) is N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide is COc1ccc2c(c1)C(SCC(=O)NCCc1ccc(Cl)cc1)CC(C)(C)O2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
The InChIKey is BHVPYBLJJDGNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3S/c1-22(2)13-20(18-12-17(26-3)8-9-19(18)27-22)28-14-21(25)24-11-10-15-4-6-16(23)7-5-15/h4-9,12,20H,10-11,13-14H2,1-3H3,(H,24,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide has a molecular weight of 419.97 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 15945501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).