N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

C22H27NO7S — CID 27315976

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H27NO7S/c1-27-18-7-5-6-16(12-18)22(24)23(17-8-9-31(25,26)14-17)13-15-10-19(28-2)21(30-4)20(11-15)29-3/h5-7,10-12,17H,8-9,13-14H2,1-4H3/t17-/m0/s1
InChIKeyQBAQAFGVMQVYKL-KRWDZBQOSA-N
MW449.53 g/mol
LogP2.55
Rot. Bonds8

About N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (PubChem CID 27315976) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
PubChem CID27315976
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H27NO7S/c1-27-18-7-5-6-16(12-18)22(24)23(17-8-9-31(25,26)14-17)13-15-10-19(28-2)21(30-4)20(11-15)29-3/h5-7,10-12,17H,8-9,13-14H2,1-4H3/t17-/m0/s1
InChIKeyQBAQAFGVMQVYKL-KRWDZBQOSA-N
XLogP2.55
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide with MolForge

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxybenzamide
CID 7123350
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
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-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 40871148
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315980
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821
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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (CID 27315976) is N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is COc1cccc(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The InChIKey is QBAQAFGVMQVYKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-27-18-7-5-6-16(12-18)22(24)23(17-8-9-31(25,26)14-17)13-15-10-19(28-2)21(30-4)20(11-15)29-3/h5-7,10-12,17H,8-9,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 27315976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).