2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline

C30H40N4O3S — CID 92753658

IUPAC2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
SMILESC[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C30H40N4O3S/c1-22(28-31-27-13-9-8-12-26(27)29(32-28)37-24-10-6-5-7-11-24)33-18-20-34(21-19-33)38(35,36)25-16-14-23(15-17-25)30(2,3)4/h8-9,12-17,22,24H,5-7,10-11,18-21H2,1-4H3/t22-/m0/s1
InChIKeyOKJBTMWYJBITJS-QFIPXVFZSA-N
MW536.74 g/mol
LogP5.71
Rot. Bonds6

About 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline

2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline (PubChem CID 92753658) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
PubChem CID92753658
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline
SMILESC[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C30H40N4O3S/c1-22(28-31-27-13-9-8-12-26(27)29(32-28)37-24-10-6-5-7-11-24)33-18-20-34(21-19-33)38(35,36)25-16-14-23(15-17-25)30(2,3)4/h8-9,12-17,22,24H,5-7,10-11,18-21H2,1-4H3/t22-/m0/s1
InChIKeyOKJBTMWYJBITJS-QFIPXVFZSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The IUPAC name of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline (CID 92753658) is 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline.
What is the SMILES notation for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The canonical SMILES for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline is C[C@@H](c1nc(OC2CCCCC2)c2ccccc2n1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
The InChIKey is OKJBTMWYJBITJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-22(28-31-27-13-9-8-12-26(27)29(32-28)37-24-10-6-5-7-11-24)33-18-20-34(21-19-33)38(35,36)25-16-14-23(15-17-25)30(2,3)4/h8-9,12-17,22,24H,5-7,10-11,18-21H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline?
2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline has a molecular weight of 536.74 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-cyclohexyloxyquinazoline is sourced from PubChem (CID 92753658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).