N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H24N5O3S+ — CID 7998629

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1
InChIInChI=1S/C19H23N5O3S/c1-19(14-21,16-6-7-16)22-18(25)13-23-8-10-24(11-9-23)28(26,27)17-5-3-2-4-15(17)12-20/h2-5,16H,6-11,13H2,1H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyXERIALGMLYEVSA-IBGZPJMESA-O
MW402.50 g/mol
LogP-0.74
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 7998629) has the molecular formula C19H24N5O3S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID7998629
Molecular FormulaC19H24N5O3S+
Molecular Weight402.50 g/mol
Exact Mass402.16
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@@](C#N)(NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1
InChIInChI=1S/C19H23N5O3S/c1-19(14-21,16-6-7-16)22-18(25)13-23-8-10-24(11-9-23)28(26,27)17-5-3-2-4-15(17)12-20/h2-5,16H,6-11,13H2,1H3,(H,22,25)/p+1/t19-/m0/s1
InChIKeyXERIALGMLYEVSA-IBGZPJMESA-O
XLogP-0.74
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7998536
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9286763
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257761
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78790054
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720792
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9391502
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
1-(2-cyanophenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 26928378

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 7998629) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is C[C@@](C#N)(NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is XERIALGMLYEVSA-IBGZPJMESA-O. The full InChI is InChI=1S/C19H23N5O3S/c1-19(14-21,16-6-7-16)22-18(25)13-23-8-10-24(11-9-23)28(26,27)17-5-3-2-4-15(17)12-20/h2-5,16H,6-11,13H2,1H3,(H,22,25)/p+1/t19-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 402.50 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 7998629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).