N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide

C21H23NO4S — CID 7487211

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccccc1C(=O)N(c1ccc(C(C)C)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C21H23NO4S/c1-15(2)16-8-10-17(11-9-16)22(18-12-13-27(24,25)14-18)21(23)19-6-4-5-7-20(19)26-3/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1
InChIKeySASJONXWQAPZRJ-SFHVURJKSA-N
MW385.49 g/mol
LogP3.78
Rot. Bonds5

About N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 7487211) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
PubChem CID7487211
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
SMILESCOc1ccccc1C(=O)N(c1ccc(C(C)C)cc1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C21H23NO4S/c1-15(2)16-8-10-17(11-9-16)22(18-12-13-27(24,25)14-18)21(23)19-6-4-5-7-20(19)26-3/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1
InChIKeySASJONXWQAPZRJ-SFHVURJKSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 27532616
N-(4-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-ethoxybenzamide
CID 40505378
N-(2,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methoxybenzamide
CID 3243235
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 40506086
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
CID 7486967
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 51439746
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7486940
2-cyclohexyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40506035
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylbenzamide
CID 1382277

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide (CID 7487211) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide is COc1ccccc1C(=O)N(c1ccc(C(C)C)cc1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is SASJONXWQAPZRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15(2)16-8-10-17(11-9-16)22(18-12-13-27(24,25)14-18)21(23)19-6-4-5-7-20(19)26-3/h4-13,15,18H,14H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 7487211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).