N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide

C22H27NO5S — CID 7123260

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)28-21-10-6-18(7-11-21)22(24)23(19-12-13-29(25,26)15-19)14-17-4-8-20(27-3)9-5-17/h4-11,16,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyVQANRAUHNNEKMP-IBGZPJMESA-N
MW417.53 g/mol
LogP3.31
Rot. Bonds7

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide (PubChem CID 7123260) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide
PubChem CID7123260
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S/c1-16(2)28-21-10-6-18(7-11-21)22(24)23(19-12-13-29(25,26)15-19)14-17-4-8-20(27-3)9-5-17/h4-11,16,19H,12-15H2,1-3H3/t19-/m0/s1
InChIKeyVQANRAUHNNEKMP-IBGZPJMESA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide (CID 7123260) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide is COc1ccc(CN(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide?
The InChIKey is VQANRAUHNNEKMP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO5S/c1-16(2)28-21-10-6-18(7-11-21)22(24)23(19-12-13-29(25,26)15-19)14-17-4-8-20(27-3)9-5-17/h4-11,16,19H,12-15H2,1-3H3/t19-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide has a molecular weight of 417.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 7123260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).