3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide

C15H22N2O3S — CID 43734956

IUPAC3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-3-16-15(18)12-5-4-11(2)14(10-12)17-13-6-8-21(19,20)9-7-13/h4-5,10,13,17H,3,6-9H2,1-2H3,(H,16,18)
InChIKeyBIAHJWHGWNJHRE-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.73
Rot. Bonds4

About 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide

3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide (PubChem CID 43734956) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
PubChem CID43734956
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C15H22N2O3S/c1-3-16-15(18)12-5-4-11(2)14(10-12)17-13-6-8-21(19,20)9-7-13/h4-5,10,13,17H,3,6-9H2,1-2H3,(H,16,18)
InChIKeyBIAHJWHGWNJHRE-UHFFFAOYSA-N
XLogP1.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-methyl-3-[(4-methylcyclohexyl)amino]benzamide
CID 43734886
3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide
CID 82989589
N-ethyl-4-methyl-3-[(4-methylcycloheptyl)amino]benzamide
CID 65080069
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633
4-amino-3-(cyclopentylamino)-N-ethylbenzamide
CID 63360547
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
CID 55091795
3-acetamido-N-ethyl-4-methylbenzamide
CID 47211029
3-(1-cyclopropylpropylamino)-N-ethyl-4-methylbenzamide
CID 64918833
3-(cycloheptylamino)-N,4-dimethylbenzamide
CID 43726864
3-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethyl-4-methylbenzamide
CID 60867288
3-[(1-ethylpiperidin-4-yl)amino]-N,4-dimethylbenzamide
CID 43726870
N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-methylphenyl]acetamide
CID 63162861

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide (CID 43734956) is 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide?
The InChIKey is BIAHJWHGWNJHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-16-15(18)12-5-4-11(2)14(10-12)17-13-6-8-21(19,20)9-7-13/h4-5,10,13,17H,3,6-9H2,1-2H3,(H,16,18).
What are the key properties of 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide?
3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide has a molecular weight of 310.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 43734956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).