4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline

C27H34N4O4S — CID 11957831

IUPAC4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(OC4CCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3
InChIKeyFJNFVCAHHFNREI-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.42
Rot. Bonds7

About 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline

4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline (PubChem CID 11957831) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline.

Molecular Properties

Compound Name4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
PubChem CID11957831
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(OC4CCCCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3
InChIKeyFJNFVCAHHFNREI-UHFFFAOYSA-N
XLogP4.42
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline?
The IUPAC name of 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline (CID 11957831) is 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline.
What is the SMILES notation for 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline?
The canonical SMILES for 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline is COc1ccc(S(=O)(=O)N2CCN(C(C)c3nc(OC4CCCCC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline?
The InChIKey is FJNFVCAHHFNREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-20(30-16-18-31(19-17-30)36(32,33)23-14-12-21(34-2)13-15-23)26-28-25-11-7-6-10-24(25)27(29-26)35-22-8-4-3-5-9-22/h6-7,10-15,20,22H,3-5,8-9,16-19H2,1-2H3.
What are the key properties of 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline?
4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline has a molecular weight of 510.66 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyloxy-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]quinazoline is sourced from PubChem (CID 11957831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).