(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C25H32N4O5S — CID 30742953

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H32N4O5S/c1-19(25(30)26-21-5-7-22(8-6-21)35(31,32)29-10-2-3-11-29)28-14-12-27(13-15-28)17-20-4-9-23-24(16-20)34-18-33-23/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyHYUDQDCYDMSPSQ-IBGZPJMESA-N
MW500.62 g/mol
LogP2.34
Rot. Bonds7

About (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 30742953) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID30742953
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H32N4O5S/c1-19(25(30)26-21-5-7-22(8-6-21)35(31,32)29-10-2-3-11-29)28-14-12-27(13-15-28)17-20-4-9-23-24(16-20)34-18-33-23/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyHYUDQDCYDMSPSQ-IBGZPJMESA-N
XLogP2.34
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
(2S)-N-(1,3-benzodioxol-5-yl)-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propanamide
CID 41155429
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30728174
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]propanamide
CID 40919744
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-N-phenylpropanamide
CID 18224972
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8531315
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 30742953) is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is HYUDQDCYDMSPSQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-19(25(30)26-21-5-7-22(8-6-21)35(31,32)29-10-2-3-11-29)28-14-12-27(13-15-28)17-20-4-9-23-24(16-20)34-18-33-23/h4-9,16,19H,2-3,10-15,17-18H2,1H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 500.62 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 30742953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).