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

C19H22ClN3O3S — CID 984493

IUPAC3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)19(24)16-7-5-15(6-8-16)14-21-27(25,26)18-4-2-3-17(20)13-18/h2-8,13,21H,9-12,14H2,1H3
InChIKeyMWSBFFPFKHXJJA-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.21
Rot. Bonds5

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

3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (PubChem CID 984493) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
PubChem CID984493
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
SMILESCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)19(24)16-7-5-15(6-8-16)14-21-27(25,26)18-4-2-3-17(20)13-18/h2-8,13,21H,9-12,14H2,1H3
InChIKeyMWSBFFPFKHXJJA-UHFFFAOYSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide (CID 984493) is 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is CN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is MWSBFFPFKHXJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)19(24)16-7-5-15(6-8-16)14-21-27(25,26)18-4-2-3-17(20)13-18/h2-8,13,21H,9-12,14H2,1H3.
What are the key properties of 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide?
3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 407.92 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 984493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).