N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide

C18H20ClNO5S — CID 47063310

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-25-17-15(19)8-12(9-16(17)24-2)11-20-18(21)13-6-5-7-14(10-13)26(3,22)23/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyCMLHPJAOLMAEOM-UHFFFAOYSA-N
MW397.88 g/mol
LogP3.08
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide (PubChem CID 47063310) has the molecular formula C18H20ClNO5S and a molecular weight of 397.88 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
PubChem CID47063310
Molecular FormulaC18H20ClNO5S
Molecular Weight397.88 g/mol
Exact Mass397.08
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide
SMILESCCOc1c(Cl)cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1OC
InChIInChI=1S/C18H20ClNO5S/c1-4-25-17-15(19)8-12(9-16(17)24-2)11-20-18(21)13-6-5-7-14(10-13)26(3,22)23/h5-10H,4,11H2,1-3H3,(H,20,21)
InChIKeyCMLHPJAOLMAEOM-UHFFFAOYSA-N
XLogP3.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-nitrobenzamide
CID 47063327
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(phenylcarbamoylamino)benzamide
CID 55949411
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
3-chloro-N-[(3,5-difluorophenyl)methyl]-4-ethoxy-5-methoxybenzamide
CID 37392157
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
N-[(3-acetamidophenyl)methyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 39572991
3,4-diethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261631
4-ethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261598
N-[3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55891488
3,4,5-trimethoxy-N'-(3-methylsulfonylbenzoyl)benzohydrazide
CID 31301682

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide (CID 47063310) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide is CCOc1c(Cl)cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide?
The InChIKey is CMLHPJAOLMAEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5S/c1-4-25-17-15(19)8-12(9-16(17)24-2)11-20-18(21)13-6-5-7-14(10-13)26(3,22)23/h5-10H,4,11H2,1-3H3,(H,20,21).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide has a molecular weight of 397.88 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 47063310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).