2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C21H26ClN3O3S — CID 99969454

IUPAC2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-4-6-17(7-5-16)15-24(3)21(26)19-14-18(8-9-20(19)22)29(27,28)25-12-10-23(2)11-13-25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQYFKJBJMPMABFK-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.86
Rot. Bonds5

About 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969454) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969454
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1
InChIInChI=1S/C21H26ClN3O3S/c1-16-4-6-17(7-5-16)15-24(3)21(26)19-14-18(8-9-20(19)22)29(27,28)25-12-10-23(2)11-13-25/h4-9,14H,10-13,15H2,1-3H3
InChIKeyQYFKJBJMPMABFK-UHFFFAOYSA-N
XLogP2.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969454) is 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is QYFKJBJMPMABFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-16-4-6-17(7-5-16)15-24(3)21(26)19-14-18(8-9-20(19)22)29(27,28)25-12-10-23(2)11-13-25/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 435.98 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).