tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate

C20H29N3O5S — CID 96528731

IUPACtert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)ccc1OC(C)C
InChIInChI=1S/C20H29N3O5S/c1-14(2)27-18-8-7-17(11-15(18)3)29(25,26)23-10-9-22(13-16(23)12-21)19(24)28-20(4,5)6/h7-8,11,14,16H,9-10,13H2,1-6H3/t16-/m1/s1
InChIKeyGCOLWFIIAHMSBZ-MRXNPFEDSA-N
MW423.54 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate

tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 96528731) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID96528731
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)ccc1OC(C)C
InChIInChI=1S/C20H29N3O5S/c1-14(2)27-18-8-7-17(11-15(18)3)29(25,26)23-10-9-22(13-16(23)12-21)19(24)28-20(4,5)6/h7-8,11,14,16H,9-10,13H2,1-6H3/t16-/m1/s1
InChIKeyGCOLWFIIAHMSBZ-MRXNPFEDSA-N
XLogP2.92
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate (CID 96528731) is tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate is Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)ccc1OC(C)C.
What is the InChIKey of tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is GCOLWFIIAHMSBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-14(2)27-18-8-7-17(11-15(18)3)29(25,26)23-10-9-22(13-16(23)12-21)19(24)28-20(4,5)6/h7-8,11,14,16H,9-10,13H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-cyano-4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 96528731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).