(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide

C23H28N4O3S — CID 27253011

IUPAC(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C23H28N4O3S/c1-18(20-8-4-3-5-9-20)17-25-23(28)19(2)26-12-14-27(15-13-26)31(29,30)22-11-7-6-10-21(22)16-24/h3-11,18-19H,12-15,17H2,1-2H3,(H,25,28)/t18-,19+/m1/s1
InChIKeyDZQIYFNRSCBVIO-MOPGFXCFSA-N
MW440.57 g/mol
LogP2.17
Rot. Bonds7

About (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide

(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide (PubChem CID 27253011) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
PubChem CID27253011
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
SMILESC[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C23H28N4O3S/c1-18(20-8-4-3-5-9-20)17-25-23(28)19(2)26-12-14-27(15-13-26)31(29,30)22-11-7-6-10-21(22)16-24/h3-11,18-19H,12-15,17H2,1-2H3,(H,25,28)/t18-,19+/m1/s1
InChIKeyDZQIYFNRSCBVIO-MOPGFXCFSA-N
XLogP2.17
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-prop-2-enylpropanamide
CID 40758746
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]propanamide
CID 110750534
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2533044
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 9286693
2-[4-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 4839964
(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 41103464
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
2-[4-(2-methoxyethyl)piperazin-1-yl]-N-(2-phenylpropyl)propanamide
CID 56809559
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
4-(2-cyanophenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811219

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?
The IUPAC name of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide (CID 27253011) is (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide is C[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?
The InChIKey is DZQIYFNRSCBVIO-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-18(20-8-4-3-5-9-20)17-25-23(28)19(2)26-12-14-27(15-13-26)31(29,30)22-11-7-6-10-21(22)16-24/h3-11,18-19H,12-15,17H2,1-2H3,(H,25,28)/t18-,19+/m1/s1.
What are the key properties of (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide?
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide has a molecular weight of 440.57 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide is sourced from PubChem (CID 27253011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).