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

C18H28N4O3S — CID 131919801

IUPAC4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESCN1CCN(CC2CCCN(S(=O)(=O)c3ccc(C(N)=O)cc3)C2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-9-11-21(12-10-20)13-15-3-2-8-22(14-15)26(24,25)17-6-4-16(5-7-17)18(19)23/h4-7,15H,2-3,8-14H2,1H3,(H2,19,23)
InChIKeyBTAFWWIKVGQDHO-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.43
Rot. Bonds5

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

4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 131919801) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide
PubChem CID131919801
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESCN1CCN(CC2CCCN(S(=O)(=O)c3ccc(C(N)=O)cc3)C2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-9-11-21(12-10-20)13-15-3-2-8-22(14-15)26(24,25)17-6-4-16(5-7-17)18(19)23/h4-7,15H,2-3,8-14H2,1H3,(H2,19,23)
InChIKeyBTAFWWIKVGQDHO-UHFFFAOYSA-N
XLogP0.43
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzamide
CID 62357804
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
(3R)-N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9207175
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3938384
(3R)-N-(4-carbamoylphenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9207182
[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 40544720
[1-(4-aminophenyl)sulfonylpiperidin-3-yl]methanol
CID 43590128
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 3318640
2-ethyl-5-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 136581701
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide (CID 131919801) is 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide is CN1CCN(CC2CCCN(S(=O)(=O)c3ccc(C(N)=O)cc3)C2)CC1.
What is the InChIKey of 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is BTAFWWIKVGQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-20-9-11-21(12-10-20)13-15-3-2-8-22(14-15)26(24,25)17-6-4-16(5-7-17)18(19)23/h4-7,15H,2-3,8-14H2,1H3,(H2,19,23).
What are the key properties of 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide?
4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 380.51 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 131919801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).