2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

C18H23ClN4O3S — CID 7998536

IUPAC2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1
InChIInChI=1S/C18H23ClN4O3S/c1-18(13-20,14-6-7-14)21-17(24)12-22-8-10-23(11-9-22)27(25,26)16-5-3-2-4-15(16)19/h2-5,14H,6-12H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyOGHBDVNIZADCJA-GOSISDBHSA-N
MW410.93 g/mol
LogP1.45
Rot. Bonds6

About 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (PubChem CID 7998536) has the molecular formula C18H23ClN4O3S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
PubChem CID7998536
Molecular FormulaC18H23ClN4O3S
Molecular Weight410.93 g/mol
Exact Mass410.12
IUPAC Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
SMILESC[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1
InChIInChI=1S/C18H23ClN4O3S/c1-18(13-20,14-6-7-14)21-17(24)12-22-8-10-23(11-9-22)27(25,26)16-5-3-2-4-15(16)19/h2-5,14H,6-12H2,1H3,(H,21,24)/t18-/m1/s1
InChIKeyOGHBDVNIZADCJA-GOSISDBHSA-N
XLogP1.45
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78790054
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8771474
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylacetamide
CID 32717261
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8934112
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7998629
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130441
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 9260289
2-(2-chloroanilino)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 37471767
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 31992247
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 38748405
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide (CID 7998536) is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is C[C@](C#N)(NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)C1CC1.
What is the InChIKey of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
The InChIKey is OGHBDVNIZADCJA-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23ClN4O3S/c1-18(13-20,14-6-7-14)21-17(24)12-22-8-10-23(11-9-22)27(25,26)16-5-3-2-4-15(16)19/h2-5,14H,6-12H2,1H3,(H,21,24)/t18-/m1/s1.
What are the key properties of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide?
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide has a molecular weight of 410.93 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide is sourced from PubChem (CID 7998536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).