N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide

C26H33N5O4S — CID 155558910

IUPACN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide
SMILESCN1CCN(c2ccc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C26H33N5O4S/c1-26(2,25(33)29-21(17-27)16-24(28)32)18-36(34,35)23-10-6-20(7-11-23)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,21H,12-16,18H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyYIPZEZUDUCTOFI-NRFANRHFSA-N
MW511.65 g/mol
LogP1.79
Rot. Bonds9

About N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide

N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide (PubChem CID 155558910) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide
PubChem CID155558910
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC NameN-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide
SMILESCN1CCN(c2ccc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)cc2)CC1
InChIInChI=1S/C26H33N5O4S/c1-26(2,25(33)29-21(17-27)16-24(28)32)18-36(34,35)23-10-6-20(7-11-23)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,21H,12-16,18H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyYIPZEZUDUCTOFI-NRFANRHFSA-N
XLogP1.79
TPSA136.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide?
The IUPAC name of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide (CID 155558910) is N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide.
What is the SMILES notation for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide?
The canonical SMILES for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide is CN1CCN(c2ccc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)cc2)CC1.
What is the InChIKey of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide?
The InChIKey is YIPZEZUDUCTOFI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-26(2,25(33)29-21(17-27)16-24(28)32)18-36(34,35)23-10-6-20(7-11-23)19-4-8-22(9-5-19)31-14-12-30(3)13-15-31/h4-11,21H,12-16,18H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide?
N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide has a molecular weight of 511.65 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-cyano-3-oxopropyl]-2,2-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]sulfonylpropanamide is sourced from PubChem (CID 155558910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).