3,4,5-trimethoxy-N-sulfanylbenzamide

C10H13NO4S — CID 59695341

IUPAC3,4,5-trimethoxy-N-sulfanylbenzamide
SMILESCOc1cc(C(=O)NS)cc(OC)c1OC
InChIInChI=1S/C10H13NO4S/c1-13-7-4-6(10(12)11-16)5-8(14-2)9(7)15-3/h4-5,16H,1-3H3,(H,11,12)
InChIKeyVXAXHSWPKCIORE-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.29
Rot. Bonds4

About 3,4,5-trimethoxy-N-sulfanylbenzamide

3,4,5-trimethoxy-N-sulfanylbenzamide (PubChem CID 59695341) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-sulfanylbenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-sulfanylbenzamide
PubChem CID59695341
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name3,4,5-trimethoxy-N-sulfanylbenzamide
SMILESCOc1cc(C(=O)NS)cc(OC)c1OC
InChIInChI=1S/C10H13NO4S/c1-13-7-4-6(10(12)11-16)5-8(14-2)9(7)15-3/h4-5,16H,1-3H3,(H,11,12)
InChIKeyVXAXHSWPKCIORE-UHFFFAOYSA-N
XLogP1.29
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
N-ethenyl-3,4,5-trimethoxybenzamide
CID 102575963
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629
N-(3-amino-2-hydroxy-3-oxopropyl)-3,4,5-trimethoxybenzamide
CID 107261003
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-sulfanylbenzamide?
The IUPAC name of 3,4,5-trimethoxy-N-sulfanylbenzamide (CID 59695341) is 3,4,5-trimethoxy-N-sulfanylbenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-sulfanylbenzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-sulfanylbenzamide is COc1cc(C(=O)NS)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-sulfanylbenzamide?
The InChIKey is VXAXHSWPKCIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-13-7-4-6(10(12)11-16)5-8(14-2)9(7)15-3/h4-5,16H,1-3H3,(H,11,12).
What are the key properties of 3,4,5-trimethoxy-N-sulfanylbenzamide?
3,4,5-trimethoxy-N-sulfanylbenzamide has a molecular weight of 243.28 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-sulfanylbenzamide is sourced from PubChem (CID 59695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).