4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide

C19H24FN3O4S2 — CID 100696551

IUPAC4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F
InChIInChI=1S/C19H24FN3O4S2/c1-14-4-5-16(21-28(24,25)17-6-7-18(20)15(2)12-17)13-19(14)29(26,27)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKeyZBVCFAMCGVRHIB-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.18
Rot. Bonds5

About 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide

4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide (PubChem CID 100696551) has the molecular formula C19H24FN3O4S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
PubChem CID100696551
Molecular FormulaC19H24FN3O4S2
Molecular Weight441.55 g/mol
Exact Mass441.12
IUPAC Name4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F
InChIInChI=1S/C19H24FN3O4S2/c1-14-4-5-16(21-28(24,25)17-6-7-18(20)15(2)12-17)13-19(14)29(26,27)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3
InChIKeyZBVCFAMCGVRHIB-UHFFFAOYSA-N
XLogP2.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726721
4-chloro-2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 26978979
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 112505838
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713260
N-(3,4-difluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 22773464
4-fluoro-3-methyl-N-(1-methylsulfonyl-2,3-dihydroindol-6-yl)benzenesulfonamide
CID 112506309
3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 16761701
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905
2,2-dimethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 56921230
4-fluoro-3-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025897

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide (CID 100696551) is 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
The InChIKey is ZBVCFAMCGVRHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S2/c1-14-4-5-16(21-28(24,25)17-6-7-18(20)15(2)12-17)13-19(14)29(26,27)23-10-8-22(3)9-11-23/h4-7,12-13,21H,8-11H2,1-3H3.
What are the key properties of 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide?
4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzenesulfonamide is sourced from PubChem (CID 100696551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).