N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

C18H27NO5S — CID 70721723

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27NO5S/c1-18(2,22)8-6-14-4-3-5-15(12-14)17(21)19(9-10-20)16-7-11-25(23,24)13-16/h3-5,12,16,20,22H,6-11,13H2,1-2H3
InChIKeyYRCXUQGRYVVVKU-UHFFFAOYSA-N
MW369.48 g/mol
LogP1.01
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide (PubChem CID 70721723) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
PubChem CID70721723
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H27NO5S/c1-18(2,22)8-6-14-4-3-5-15(12-14)17(21)19(9-10-20)16-7-11-25(23,24)13-16/h3-5,12,16,20,22H,6-11,13H2,1-2H3
InChIKeyYRCXUQGRYVVVKU-UHFFFAOYSA-N
XLogP1.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(chloromethyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 43346859
N-(1,1-dioxothiolan-3-yl)-3-methoxy-N-(2-phenylethyl)benzamide
CID 18593889
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
N-(cyclopropylmethyl)-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide
CID 56884216
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-iodobenzamide
CID 55377393
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(trifluoromethyl)benzamide
CID 8781843
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide (CID 70721723) is N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide is CC(C)(O)CCc1cccc(C(=O)N(CCO)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The InChIKey is YRCXUQGRYVVVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-18(2,22)8-6-14-4-3-5-15(12-14)17(21)19(9-10-20)16-7-11-25(23,24)13-16/h3-5,12,16,20,22H,6-11,13H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide has a molecular weight of 369.48 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-3-(3-hydroxy-3-methylbutyl)benzamide is sourced from PubChem (CID 70721723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).