N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide

C14H19NO5S — CID 7259607

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H19NO5S/c1-15(11-6-7-21(17,18)9-11)14(16)10-4-5-12(19-2)13(8-10)20-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyCRGZLARAMBNPKA-NSHDSACASA-N
MW313.38 g/mol
LogP0.96
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide (PubChem CID 7259607) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
PubChem CID7259607
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H19NO5S/c1-15(11-6-7-21(17,18)9-11)14(16)10-4-5-12(19-2)13(8-10)20-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyCRGZLARAMBNPKA-NSHDSACASA-N
XLogP0.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethoxy-N-methylbenzamide
CID 7259614
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
N-(1,1-dioxothiolan-3-yl)-3,5-dimethoxy-N-methylbenzamide
CID 16822492
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-4-propan-2-yloxybenzamide
CID 110762432
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-(1,1-dioxothiolan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 43411195
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
3,4-dimethoxy-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79118265
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(methoxymethyl)-N-methylbenzamide
CID 38832034
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 7259618
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylbenzamide
CID 24679446

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide (CID 7259607) is N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide?
The InChIKey is CRGZLARAMBNPKA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO5S/c1-15(11-6-7-21(17,18)9-11)14(16)10-4-5-12(19-2)13(8-10)20-3/h4-5,8,11H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 0.96, 4 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]-3,4-dimethoxy-N-methylbenzamide is sourced from PubChem (CID 7259607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).