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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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).