[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone

C22H23N3O4S — CID 138724740

IUPAC[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone
SMILESC[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1
InChIInChI=1S/C22H23N3O4S/c1-15-14-24(22-23-18-7-3-4-8-19(18)29-22)12-13-25(15)21(26)17-6-2-5-9-20(17)30(27,28)16-10-11-16/h2-9,15-16H,10-14H2,1H3/t15-/m0/s1
InChIKeyUYPJFCAKVWVVRD-HNNXBMFYSA-N
MW425.51 g/mol
LogP3.11
Rot. Bonds4

About [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone

[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone (PubChem CID 138724740) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone
PubChem CID138724740
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone
SMILESC[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1
InChIInChI=1S/C22H23N3O4S/c1-15-14-24(22-23-18-7-3-4-8-19(18)29-22)12-13-25(15)21(26)17-6-2-5-9-20(17)30(27,28)16-10-11-16/h2-9,15-16H,10-14H2,1H3/t15-/m0/s1
InChIKeyUYPJFCAKVWVVRD-HNNXBMFYSA-N
XLogP3.11
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone (CID 138724740) is [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone is C[C@H]1CN(c2nc3ccccc3o2)CCN1C(=O)c1ccccc1S(=O)(=O)C1CC1.
What is the InChIKey of [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone?
The InChIKey is UYPJFCAKVWVVRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-14-24(22-23-18-7-3-4-8-19(18)29-22)12-13-25(15)21(26)17-6-2-5-9-20(17)30(27,28)16-10-11-16/h2-9,15-16H,10-14H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone?
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone has a molecular weight of 425.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-(1,3-benzoxazol-2-yl)-2-methylpiperazin-1-yl]-(2-cyclopropylsulfonylphenyl)methanone is sourced from PubChem (CID 138724740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).