(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide

C23H27N3O7S — CID 40919744

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N3O7S/c1-16(23(27)24-14-17-2-4-20-21(12-17)33-15-32-20)25-6-8-26(9-7-25)34(28,29)18-3-5-19-22(13-18)31-11-10-30-19/h2-5,12-13,16H,6-11,14-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyQHHBBCFQQGRLRY-INIZCTEOSA-N
MW489.55 g/mol
LogP1.20
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide (PubChem CID 40919744) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
PubChem CID40919744
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N3O7S/c1-16(23(27)24-14-17-2-4-20-21(12-17)33-15-32-20)25-6-8-26(9-7-25)34(28,29)18-3-5-19-22(13-18)31-11-10-30-19/h2-5,12-13,16H,6-11,14-15H2,1H3,(H,24,27)/t16-/m0/s1
InChIKeyQHHBBCFQQGRLRY-INIZCTEOSA-N
XLogP1.20
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2506835
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 4964306
(2R)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)propanamide
CID 41119296
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 2107445
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 30635854
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4233305
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 40795762
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide (CID 40919744) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide is C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide?
The InChIKey is QHHBBCFQQGRLRY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-16(23(27)24-14-17-2-4-20-21(12-17)33-15-32-20)25-6-8-26(9-7-25)34(28,29)18-3-5-19-22(13-18)31-11-10-30-19/h2-5,12-13,16H,6-11,14-15H2,1H3,(H,24,27)/t16-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide has a molecular weight of 489.55 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 40919744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).