(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide

C25H33N3O5S — CID 2506835

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C25H33N3O5S/c1-16-12-17(2)19(4)24(18(16)3)34(30,31)28-10-8-27(9-11-28)20(5)25(29)26-14-21-6-7-22-23(13-21)33-15-32-22/h6-7,12-13,20H,8-11,14-15H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyMIBKHTZEZCSLNM-FQEVSTJZSA-N
MW487.62 g/mol
LogP2.66
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 2506835) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID2506835
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C25H33N3O5S/c1-16-12-17(2)19(4)24(18(16)3)34(30,31)28-10-8-27(9-11-28)20(5)25(29)26-14-21-6-7-22-23(13-21)33-15-32-22/h6-7,12-13,20H,8-11,14-15H2,1-5H3,(H,26,29)/t20-/m0/s1
InChIKeyMIBKHTZEZCSLNM-FQEVSTJZSA-N
XLogP2.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4964306
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 53070922
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46458820
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
N-(1,3-benzodioxol-5-ylmethyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 38221399

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide (CID 2506835) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is MIBKHTZEZCSLNM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-16-12-17(2)19(4)24(18(16)3)34(30,31)28-10-8-27(9-11-28)20(5)25(29)26-14-21-6-7-22-23(13-21)33-15-32-22/h6-7,12-13,20H,8-11,14-15H2,1-5H3,(H,26,29)/t20-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 487.62 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 2506835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).