N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H29N3O4S — CID 99968958

IUPACN-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S/c1-17-5-10-20(30(27,28)25-13-11-23(2)12-14-25)15-21(17)22(26)24(3)16-18-6-8-19(29-4)9-7-18/h5-10,15H,11-14,16H2,1-4H3
InChIKeyCPQFYCQUQWLTDF-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.21
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99968958) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99968958
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1
InChIInChI=1S/C22H29N3O4S/c1-17-5-10-20(30(27,28)25-13-11-23(2)12-14-25)15-21(17)22(26)24(3)16-18-6-8-19(29-4)9-7-18/h5-10,15H,11-14,16H2,1-4H3
InChIKeyCPQFYCQUQWLTDF-UHFFFAOYSA-N
XLogP2.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55342700
N-[(4-bromophenyl)methyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31145350
N-[2-(4-methoxyphenoxy)ethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 31285060
N-[(4-methoxyphenyl)methyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26250316
5-(azepan-1-ylsulfonyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylbenzamide
CID 24817034
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-morpholin-4-ylsulfonylbenzamide
CID 9094453
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46654602
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446
5-(dimethylsulfamoyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-piperidin-1-ylbenzamide
CID 55364063
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 46402513
N,2-dimethyl-N-(1-methylpiperidin-4-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 2361083

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99968958) is N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is CPQFYCQUQWLTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-17-5-10-20(30(27,28)25-13-11-23(2)12-14-25)15-21(17)22(26)24(3)16-18-6-8-19(29-4)9-7-18/h5-10,15H,11-14,16H2,1-4H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N,2-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99968958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).