N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide

C21H24ClF2N3O4S — CID 46631399

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24ClF2N3O4S/c1-13-10-18(19(31-3)12-16(13)22)25-21(28)14(2)26-6-8-27(9-7-26)32(29,30)20-11-15(23)4-5-17(20)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,25,28)
InChIKeyOKBFMSOEZLIMFC-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.27
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46631399) has the molecular formula C21H24ClF2N3O4S and a molecular weight of 487.96 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46631399
Molecular FormulaC21H24ClF2N3O4S
Molecular Weight487.96 g/mol
Exact Mass487.11
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H24ClF2N3O4S/c1-13-10-18(19(31-3)12-16(13)22)25-21(28)14(2)26-6-8-27(9-7-26)32(29,30)20-11-15(23)4-5-17(20)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,25,28)
InChIKeyOKBFMSOEZLIMFC-UHFFFAOYSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680298
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 46631323
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 46801275
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxypiperidin-1-yl)propanamide
CID 17397855
N-cyclopropyl-2-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 46457701
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 46630871
N-(4-chloro-2-fluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680009
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512506
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459732
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 16599145
N-(5-chloro-2-methylphenyl)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430844
ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 26005998

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46631399) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is OKBFMSOEZLIMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O4S/c1-13-10-18(19(31-3)12-16(13)22)25-21(28)14(2)26-6-8-27(9-7-26)32(29,30)20-11-15(23)4-5-17(20)24/h4-5,10-12,14H,6-9H2,1-3H3,(H,25,28).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 487.96 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46631399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).