benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate

C22H25N3O4S — CID 95787392

IUPACbenzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-15-21(17(3)25(4)23-15)30(27,28)24-16(2)22(26)29-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20,24H,1-4H3/t16-/m0/s1
InChIKeyOXTMLNHYEHPBSU-INIZCTEOSA-N
MW427.53 g/mol
LogP3.04
Rot. Bonds7

About benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate

benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate (PubChem CID 95787392) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate
PubChem CID95787392
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namebenzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate
SMILESCc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25N3O4S/c1-15-21(17(3)25(4)23-15)30(27,28)24-16(2)22(26)29-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20,24H,1-4H3/t16-/m0/s1
InChIKeyOXTMLNHYEHPBSU-INIZCTEOSA-N
XLogP3.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate?
The IUPAC name of benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate (CID 95787392) is benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate.
What is the SMILES notation for benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate?
The canonical SMILES for benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate is Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate?
The InChIKey is OXTMLNHYEHPBSU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-21(17(3)25(4)23-15)30(27,28)24-16(2)22(26)29-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20,24H,1-4H3/t16-/m0/s1.
What are the key properties of benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate?
benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate has a molecular weight of 427.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanoate is sourced from PubChem (CID 95787392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).