5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one

C28H34N4O4S — CID 53326261

IUPAC5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESC[C@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-22-20-30(17-18-31(22)37(34,35)21-23-11-5-2-6-12-23)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3/t22-/m0/s1
InChIKeyKEZNHCHVWILAOL-QFIPXVFZSA-N
MW522.67 g/mol
LogP3.98
Rot. Bonds7

About 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one

5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one (PubChem CID 53326261) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
PubChem CID53326261
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
SMILESC[C@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-22-20-30(17-18-31(22)37(34,35)21-23-11-5-2-6-12-23)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3/t22-/m0/s1
InChIKeyKEZNHCHVWILAOL-QFIPXVFZSA-N
XLogP3.98
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The IUPAC name of 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one (CID 53326261) is 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one is C[C@H]1CN(c2cnn(-c3ccccc3)c(=O)c2OC2CCCCC2)CCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one?
The InChIKey is KEZNHCHVWILAOL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-22-20-30(17-18-31(22)37(34,35)21-23-11-5-2-6-12-23)26-19-29-32(24-13-7-3-8-14-24)28(33)27(26)36-25-15-9-4-10-16-25/h2-3,5-8,11-14,19,22,25H,4,9-10,15-18,20-21H2,1H3/t22-/m0/s1.
What are the key properties of 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one?
5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one has a molecular weight of 522.67 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one is sourced from PubChem (CID 53326261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).