6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one

C34H42N4O5S — CID 178026868

IUPAC6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
SMILESCC(c1ccc(S(=O)(=O)c2cccc(OCCn3c(=O)oc4cc(CN)ccc43)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C34H42N4O5S/c1-25(36-16-18-37(19-17-36)28-6-3-2-4-7-28)27-11-13-30(14-12-27)44(40,41)31-9-5-8-29(23-31)42-21-20-38-32-15-10-26(24-35)22-33(32)43-34(38)39/h5,8-15,22-23,25,28H,2-4,6-7,16-21,24,35H2,1H3
InChIKeyNQTXELBUWGICMA-UHFFFAOYSA-N
MW618.80 g/mol
LogP4.98
Rot. Bonds10

About 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one

6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one (PubChem CID 178026868) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
PubChem CID178026868
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Name6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one
SMILESCC(c1ccc(S(=O)(=O)c2cccc(OCCn3c(=O)oc4cc(CN)ccc43)c2)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C34H42N4O5S/c1-25(36-16-18-37(19-17-36)28-6-3-2-4-7-28)27-11-13-30(14-12-27)44(40,41)31-9-5-8-29(23-31)42-21-20-38-32-15-10-26(24-35)22-33(32)43-34(38)39/h5,8-15,22-23,25,28H,2-4,6-7,16-21,24,35H2,1H3
InChIKeyNQTXELBUWGICMA-UHFFFAOYSA-N
XLogP4.98
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one (CID 178026868) is 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one is CC(c1ccc(S(=O)(=O)c2cccc(OCCn3c(=O)oc4cc(CN)ccc43)c2)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is NQTXELBUWGICMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-25(36-16-18-37(19-17-36)28-6-3-2-4-7-28)27-11-13-30(14-12-27)44(40,41)31-9-5-8-29(23-31)42-21-20-38-32-15-10-26(24-35)22-33(32)43-34(38)39/h5,8-15,22-23,25,28H,2-4,6-7,16-21,24,35H2,1H3.
What are the key properties of 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one?
6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 618.80 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 178026868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).