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

C21H24ClNO6S — CID 27315980

IUPAC2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C21H24ClNO6S/c1-27-18-10-14(11-19(28-2)20(18)29-3)12-23(15-8-9-30(25,26)13-15)21(24)16-6-4-5-7-17(16)22/h4-7,10-11,15H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyRDNDZKULLGFQTA-HNNXBMFYSA-N
MW453.94 g/mol
LogP3.20
Rot. Bonds7

About 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide

2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (PubChem CID 27315980) has the molecular formula C21H24ClNO6S and a molecular weight of 453.94 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
PubChem CID27315980
Molecular FormulaC21H24ClNO6S
Molecular Weight453.94 g/mol
Exact Mass453.10
IUPAC Name2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
SMILESCOc1cc(CN(C(=O)c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C21H24ClNO6S/c1-27-18-10-14(11-19(28-2)20(18)29-3)12-23(15-8-9-30(25,26)13-15)21(24)16-6-4-5-7-17(16)22/h4-7,10-11,15H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyRDNDZKULLGFQTA-HNNXBMFYSA-N
XLogP3.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxamide
CID 40643700
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methoxybenzamide
CID 7509784
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 27315976
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7123351
N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 40965406
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-methoxybenzamide
CID 7123322
N-[(3-bromophenyl)methyl]-2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 41027288
N-[(3,4-dimethoxyphenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 40871138
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3781046
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 98146821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The IUPAC name of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide (CID 27315980) is 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The canonical SMILES for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is COc1cc(CN(C(=O)c2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
The InChIKey is RDNDZKULLGFQTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24ClNO6S/c1-27-18-10-14(11-19(28-2)20(18)29-3)12-23(15-8-9-30(25,26)13-15)21(24)16-6-4-5-7-17(16)22/h4-7,10-11,15H,8-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide?
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide has a molecular weight of 453.94 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 27315980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).