N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide

C19H27N3O5S — CID 123220711

IUPACN-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
SMILESCN(C(=O)c1ccccc1)C(CCCC=O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H27N3O5S/c1-20(18(24)16-8-4-3-5-9-16)17(10-6-7-15-23)19(25)21-11-13-22(14-12-21)28(2,26)27/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyKGIZQOBMAJKCQQ-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.60
Rot. Bonds8

About N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide

N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide (PubChem CID 123220711) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide.

Molecular Properties

Compound NameN-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
PubChem CID123220711
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC NameN-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide
SMILESCN(C(=O)c1ccccc1)C(CCCC=O)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H27N3O5S/c1-20(18(24)16-8-4-3-5-9-16)17(10-6-7-15-23)19(25)21-11-13-22(14-12-21)28(2,26)27/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3
InChIKeyKGIZQOBMAJKCQQ-UHFFFAOYSA-N
XLogP0.60
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-(2-amino-2-oxoethoxy)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-N-methylbenzamide
CID 156548756
4-fluoro-N-[5-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-N-methylbenzamide
CID 123692857
2-(4-methylsulfonylpiperazin-1-yl)-6-oxohexanoic acid
CID 141440981
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525
(2R)-2-amino-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylpropan-1-one
CID 78984747
2-[[(4-fluorophenyl)-hydroxymethyl]-methylamino]-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 123258147
(Z)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenylbut-2-en-1-one
CID 51088984
2-[benzoyl(methyl)amino]pentanedioic acid
CID 174836682
(4-methylsulfonylpiperazin-1-yl)methyl benzoate
CID 174640875
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
N-methyl-N-[(3S,4R)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 58009317
N-methyl-N-[1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 67025828

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The IUPAC name of N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide (CID 123220711) is N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide.
What is the SMILES notation for N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The canonical SMILES for N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide is CN(C(=O)c1ccccc1)C(CCCC=O)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
The InChIKey is KGIZQOBMAJKCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-20(18(24)16-8-4-3-5-9-16)17(10-6-7-15-23)19(25)21-11-13-22(14-12-21)28(2,26)27/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3.
What are the key properties of N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide?
N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 0.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(4-methylsulfonylpiperazin-1-yl)-1,6-dioxohexan-2-yl]benzamide is sourced from PubChem (CID 123220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).