3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide

C27H38N4O3S — CID 46644357

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)cc2C)CC1
InChIInChI=1S/C27H38N4O3S/c1-5-29-11-13-30(14-12-29)26-10-9-24(16-22(26)4)28-27(32)23-7-6-8-25(17-23)35(33,34)31-18-20(2)15-21(3)19-31/h6-10,16-17,20-21H,5,11-15,18-19H2,1-4H3,(H,28,32)
InChIKeySZRVLQGWUDMASQ-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.06
Rot. Bonds6

About 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide (PubChem CID 46644357) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
PubChem CID46644357
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)cc2C)CC1
InChIInChI=1S/C27H38N4O3S/c1-5-29-11-13-30(14-12-29)26-10-9-24(16-22(26)4)28-27(32)23-7-6-8-25(17-23)35(33,34)31-18-20(2)15-21(3)19-31/h6-10,16-17,20-21H,5,11-15,18-19H2,1-4H3,(H,28,32)
InChIKeySZRVLQGWUDMASQ-UHFFFAOYSA-N
XLogP4.06
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 109064326
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55811955
N-(4-cyanophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 46797436
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2,4,6-trimethylphenyl)benzamide
CID 26085984
N-(2,3-dimethylphenyl)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 2347527
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-(methanesulfonamido)benzamide
CID 41478998
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430491
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 46424040
N-[4-(difluoromethoxy)phenyl]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 26524631
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 16550994

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide (CID 46644357) is 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide is CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CC(C)CC(C)C4)c3)cc2C)CC1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide?
The InChIKey is SZRVLQGWUDMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-5-29-11-13-30(14-12-29)26-10-9-24(16-22(26)4)28-27(32)23-7-6-8-25(17-23)35(33,34)31-18-20(2)15-21(3)19-31/h6-10,16-17,20-21H,5,11-15,18-19H2,1-4H3,(H,28,32).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide?
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide has a molecular weight of 498.69 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]benzamide is sourced from PubChem (CID 46644357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).