N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C22H36N4O3S — CID 99969125

IUPACN-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H36N4O3S/c1-3-20-9-4-5-12-25(20)13-7-11-23-22(27)19-8-6-10-21(18-19)30(28,29)26-16-14-24(2)15-17-26/h6,8,10,18,20H,3-5,7,9,11-17H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyBCKSWJKFUVQVGT-HXUWFJFHSA-N
MW436.62 g/mol
LogP2.01
Rot. Bonds8

About N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969125) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969125
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC NameN-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC[C@@H]1CCCCN1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C22H36N4O3S/c1-3-20-9-4-5-12-25(20)13-7-11-23-22(27)19-8-6-10-21(18-19)30(28,29)26-16-14-24(2)15-17-26/h6,8,10,18,20H,3-5,7,9,11-17H2,1-2H3,(H,23,27)/t20-/m1/s1
InChIKeyBCKSWJKFUVQVGT-HXUWFJFHSA-N
XLogP2.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 132672994
N-[4-(4-methylpiperazin-1-yl)butyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55656722
2-chloro-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 92882504
N-[3-(2-ethylpiperidin-1-yl)propyl]-3,4-dimethylbenzamide
CID 133167577
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94141666
(2-ethylpyrrolidin-1-yl)-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 110614017
3-chloro-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-4-(methanesulfonamido)benzamide
CID 28577865
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]pyridine-3-carboxamide
CID 100629368
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329
3-amino-N-[2-(2-ethylpiperidin-1-yl)ethyl]benzamide;dihydrochloride
CID 119887818
3-(4-methylpiperidin-1-yl)sulfonyl-N-pentylbenzamide
CID 109063454
N-[3-(2-ethylpiperidin-1-yl)propyl]-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 143609530

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969125) is N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC[C@@H]1CCCCN1CCCNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BCKSWJKFUVQVGT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-3-20-9-4-5-12-25(20)13-7-11-23-22(27)19-8-6-10-21(18-19)30(28,29)26-16-14-24(2)15-17-26/h6,8,10,18,20H,3-5,7,9,11-17H2,1-2H3,(H,23,27)/t20-/m1/s1.
What are the key properties of N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 436.62 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).