N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide

C22H27NO4S — CID 7123354

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H27NO4S/c1-16(2)18-9-7-17(8-10-18)14-23(20-11-12-28(25,26)15-20)22(24)19-5-4-6-21(13-19)27-3/h4-10,13,16,20H,11-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyKOFFCULKHMVWPA-HXUWFJFHSA-N
MW401.53 g/mol
LogP3.65
Rot. Bonds6

About N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide

N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide (PubChem CID 7123354) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
PubChem CID7123354
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H27NO4S/c1-16(2)18-9-7-17(8-10-18)14-23(20-11-12-28(25,26)15-20)22(24)19-5-4-6-21(13-19)27-3/h4-10,13,16,20H,11-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyKOFFCULKHMVWPA-HXUWFJFHSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methoxybenzamide
CID 18155646
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-ethoxybenzamide
CID 7514041
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]-3-methoxybenzamide
CID 40643575
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
N-benzyl-3-(difluoromethoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 8781850
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3-propoxybenzamide
CID 7499592
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide (CID 7123354) is N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide is COc1cccc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The InChIKey is KOFFCULKHMVWPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16(2)18-9-7-17(8-10-18)14-23(20-11-12-28(25,26)15-20)22(24)19-5-4-6-21(13-19)27-3/h4-10,13,16,20H,11-12,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 7123354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).