N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide

C18H21FN2O5S — CID 113071490

IUPACN-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN(c2cccc(F)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H21FN2O5S/c1-25-16-8-7-13(11-17(16)26-2)18(22)20-9-10-21(27(3,23)24)15-6-4-5-14(19)12-15/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)
InChIKeyMLXXUJKBMUAMQQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.04
Rot. Bonds8

About N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide

N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide (PubChem CID 113071490) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide
PubChem CID113071490
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC NameN-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCN(c2cccc(F)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C18H21FN2O5S/c1-25-16-8-7-13(11-17(16)26-2)18(22)20-9-10-21(27(3,23)24)15-6-4-5-14(19)12-15/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)
InChIKeyMLXXUJKBMUAMQQ-UHFFFAOYSA-N
XLogP2.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113071489
N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 113071507
4-methoxy-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]benzamide
CID 113070434
3,4-dimethoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064982
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide
CID 113069894
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068914
3-fluoro-N-[2-(N-methylsulfonyl-4-propan-2-yloxyanilino)ethyl]benzamide
CID 113070752
N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]-3,5-dimethoxybenzamide
CID 113069746
N-[2-(2,4-difluoro-N-methylsulfonylanilino)ethyl]-3-fluorobenzamide
CID 113071824
3-(3-fluoro-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 113145922
3,4-dimethoxy-N-[2-[3-methylbutyl(methylsulfonyl)amino]ethyl]benzamide
CID 113068223
1-cyclopropyl-3-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]urea
CID 113071523

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide (CID 113071490) is N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCN(c2cccc(F)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide?
The InChIKey is MLXXUJKBMUAMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-25-16-8-7-13(11-17(16)26-2)18(22)20-9-10-21(27(3,23)24)15-6-4-5-14(19)12-15/h4-8,11-12H,9-10H2,1-3H3,(H,20,22).
What are the key properties of N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide?
N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide has a molecular weight of 396.44 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-N-methylsulfonylanilino)ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 113071490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).