4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide

C20H30FN3O4S — CID 178149272

IUPAC4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide
SMILESCc1ccc(C(OC2CCC(S(N)(=O)=O)CC2)C(=O)N2CCN[C@H](C)C2)cc1F
InChIInChI=1S/C20H30FN3O4S/c1-13-3-4-15(11-18(13)21)19(20(25)24-10-9-23-14(2)12-24)28-16-5-7-17(8-6-16)29(22,26)27/h3-4,11,14,16-17,19,23H,5-10,12H2,1-2H3,(H2,22,26,27)/t14-,16?,17?,19?/m1/s1
InChIKeyVSDWKQRTMIWQNU-AEGNVBMISA-N
MW427.54 g/mol
LogP1.61
Rot. Bonds5

About 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide

4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide (PubChem CID 178149272) has the molecular formula C20H30FN3O4S and a molecular weight of 427.54 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide
PubChem CID178149272
Molecular FormulaC20H30FN3O4S
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide
SMILESCc1ccc(C(OC2CCC(S(N)(=O)=O)CC2)C(=O)N2CCN[C@H](C)C2)cc1F
InChIInChI=1S/C20H30FN3O4S/c1-13-3-4-15(11-18(13)21)19(20(25)24-10-9-23-14(2)12-24)28-16-5-7-17(8-6-16)29(22,26)27/h3-4,11,14,16-17,19,23H,5-10,12H2,1-2H3,(H2,22,26,27)/t14-,16?,17?,19?/m1/s1
InChIKeyVSDWKQRTMIWQNU-AEGNVBMISA-N
XLogP1.61
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide?
The IUPAC name of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide (CID 178149272) is 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide.
What is the SMILES notation for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide?
The canonical SMILES for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide is Cc1ccc(C(OC2CCC(S(N)(=O)=O)CC2)C(=O)N2CCN[C@H](C)C2)cc1F.
What is the InChIKey of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide?
The InChIKey is VSDWKQRTMIWQNU-AEGNVBMISA-N. The full InChI is InChI=1S/C20H30FN3O4S/c1-13-3-4-15(11-18(13)21)19(20(25)24-10-9-23-14(2)12-24)28-16-5-7-17(8-6-16)29(22,26)27/h3-4,11,14,16-17,19,23H,5-10,12H2,1-2H3,(H2,22,26,27)/t14-,16?,17?,19?/m1/s1.
What are the key properties of 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide?
4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide has a molecular weight of 427.54 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethoxy]cyclohexane-1-sulfonamide is sourced from PubChem (CID 178149272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).