N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide

C19H28ClNO5S — CID 55377242

IUPACN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
SMILESCCCCN(C(=O)c1cc(Cl)c(OCCC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClNO5S/c1-4-6-8-21(15-7-10-27(23,24)13-15)19(22)14-11-16(20)18(26-9-5-2)17(12-14)25-3/h11-12,15H,4-10,13H2,1-3H3
InChIKeySAWKIEIBAYELKF-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.57
Rot. Bonds9

About N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide

N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide (PubChem CID 55377242) has the molecular formula C19H28ClNO5S and a molecular weight of 417.96 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
PubChem CID55377242
Molecular FormulaC19H28ClNO5S
Molecular Weight417.96 g/mol
Exact Mass417.14
IUPAC NameN-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
SMILESCCCCN(C(=O)c1cc(Cl)c(OCCC)c(OC)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H28ClNO5S/c1-4-6-8-21(15-7-10-27(23,24)13-15)19(22)14-11-16(20)18(26-9-5-2)17(12-14)25-3/h11-12,15H,4-10,13H2,1-3H3
InChIKeySAWKIEIBAYELKF-UHFFFAOYSA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-4-pentoxybenzamide
CID 18848866
4-butoxy-3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]benzamide
CID 2954169
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 40775794
4-butoxy-3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 18848792
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 18880218
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-ethoxybenzamide
CID 41064861
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-hexoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 18848953
3,5-dichloro-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-4-hexoxybenzamide
CID 18848954
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
3,5-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxybenzamide
CID 35180918

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide?
The IUPAC name of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide (CID 55377242) is N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide?
The canonical SMILES for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide is CCCCN(C(=O)c1cc(Cl)c(OCCC)c(OC)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide?
The InChIKey is SAWKIEIBAYELKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO5S/c1-4-6-8-21(15-7-10-27(23,24)13-15)19(22)14-11-16(20)18(26-9-5-2)17(12-14)25-3/h11-12,15H,4-10,13H2,1-3H3.
What are the key properties of N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide?
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide has a molecular weight of 417.96 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide is sourced from PubChem (CID 55377242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).