(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C23H28ClNO5S — CID 6586285

IUPAC(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28ClNO5S/c1-15-11-21(12-16(2)22(15)24)30-17(3)23(26)25(19-9-10-31(27,28)14-19)13-18-5-7-20(29-4)8-6-18/h5-8,11-12,17,19H,9-10,13-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyPPDVTAATHNBHKD-HKUYNNGSSA-N
MW466.00 g/mol
LogP3.95
Rot. Bonds7

About (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 6586285) has the molecular formula C23H28ClNO5S and a molecular weight of 466.00 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID6586285
Molecular FormulaC23H28ClNO5S
Molecular Weight466.00 g/mol
Exact Mass465.14
IUPAC Name(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28ClNO5S/c1-15-11-21(12-16(2)22(15)24)30-17(3)23(26)25(19-9-10-31(27,28)14-19)13-18-5-7-20(29-4)8-6-18/h5-8,11-12,17,19H,9-10,13-14H2,1-4H3/t17-,19-/m0/s1
InChIKeyPPDVTAATHNBHKD-HKUYNNGSSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 6586285) is (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CN(C(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is PPDVTAATHNBHKD-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H28ClNO5S/c1-15-11-21(12-16(2)22(15)24)30-17(3)23(26)25(19-9-10-31(27,28)14-19)13-18-5-7-20(29-4)8-6-18/h5-8,11-12,17,19H,9-10,13-14H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 466.00 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 6586285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).