3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide

C19H21ClFN3O3S — CID 984858

IUPAC3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-23-8-10-24(11-9-23)19(25)15-4-2-14(3-5-15)13-22-28(26,27)16-6-7-18(21)17(20)12-16/h2-7,12,22H,8-11,13H2,1H3
InChIKeyVYJGAQPGBAMTGX-UHFFFAOYSA-N
MW425.91 g/mol
LogP2.35
Rot. Bonds5

About 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 984858) has the molecular formula C19H21ClFN3O3S and a molecular weight of 425.91 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID984858
Molecular FormulaC19H21ClFN3O3S
Molecular Weight425.91 g/mol
Exact Mass425.10
IUPAC Name3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1
InChIInChI=1S/C19H21ClFN3O3S/c1-23-8-10-24(11-9-23)19(25)15-4-2-14(3-5-15)13-22-28(26,27)16-6-7-18(21)17(20)12-16/h2-7,12,22H,8-11,13H2,1H3
InChIKeyVYJGAQPGBAMTGX-UHFFFAOYSA-N
XLogP2.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Isomerase, glucose
CID 1151718
4-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]carbonylbenzenesulfonamide
CID 135393501
1-(4-(3,5-Dichlorophenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24945479
1-(4-Methylbenzoyl)-4-(phenylsulfonyl)piperazine
CID 707395
4-[4-(2-Chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
CID 155937511
4-[4-(3-Fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 36275608
N-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-2-methylbenzamide
CID 155522855
N-[[4-[[(3-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-fluorobenzamide
CID 155529361
N-[[4-[[[4-(diethylaminomethyl)phenyl]sulfonylamino]methyl]phenyl]methyl]-4-fluorobenzamide
CID 155542286
3-chloro-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 984480
N-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 2122704
4-chloro-3-(dimethylsulfamoyl)-N-[1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4840418

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 984858) is 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is VYJGAQPGBAMTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN3O3S/c1-23-8-10-24(11-9-23)19(25)15-4-2-14(3-5-15)13-22-28(26,27)16-6-7-18(21)17(20)12-16/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 425.91 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 984858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).