N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C19H22ClN3O3S — CID 2480890

IUPACN-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)27(25,26)18-4-2-3-16(13-18)19(24)21-14-15-5-7-17(20)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChIKeyGAPZVFSRHPBADK-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.21
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 2480890) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID2480890
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)27(25,26)18-4-2-3-16(13-18)19(24)21-14-15-5-7-17(20)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,24)
InChIKeyGAPZVFSRHPBADK-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 N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 2480890) is N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is GAPZVFSRHPBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-22-9-11-23(12-10-22)27(25,26)18-4-2-3-16(13-18)19(24)21-14-15-5-7-17(20)8-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide 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 N-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 2480890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).