1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride

C28H36ClN3O3S — CID 23161115

IUPAC1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride
SMILESCOc1cccc(C2(CNS(N)(=O)=O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1.Cl
InChIInChI=1S/C28H35N3O3S.ClH/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-28(18-16-26,20-30-35(29,32)33)25-9-6-10-27(19-25)34-2;/h3-14,19,21,26,30-31H,15-18,20H2,1-2H3,(H2,29,32,33);1H
InChIKeyYGLFJIQTMJPOIB-UHFFFAOYSA-N
MW530.13 g/mol
LogP5.11
Rot. Bonds9

About 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride

1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride (PubChem CID 23161115) has the molecular formula C28H36ClN3O3S and a molecular weight of 530.13 g/mol. Its IUPAC name is 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride.

Molecular Properties

Compound Name1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride
PubChem CID23161115
Molecular FormulaC28H36ClN3O3S
Molecular Weight530.13 g/mol
Exact Mass529.22
IUPAC Name1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride
SMILESCOc1cccc(C2(CNS(N)(=O)=O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1.Cl
InChIInChI=1S/C28H35N3O3S.ClH/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-28(18-16-26,20-30-35(29,32)33)25-9-6-10-27(19-25)34-2;/h3-14,19,21,26,30-31H,15-18,20H2,1-2H3,(H2,29,32,33);1H
InChIKeyYGLFJIQTMJPOIB-UHFFFAOYSA-N
XLogP5.11
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.13
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride?
The IUPAC name of 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride (CID 23161115) is 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride.
What is the SMILES notation for 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride?
The canonical SMILES for 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride is COc1cccc(C2(CNS(N)(=O)=O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1.Cl.
What is the InChIKey of 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride?
The InChIKey is YGLFJIQTMJPOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S.ClH/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-28(18-16-26,20-30-35(29,32)33)25-9-6-10-27(19-25)34-2;/h3-14,19,21,26,30-31H,15-18,20H2,1-2H3,(H2,29,32,33);1H.
What are the key properties of 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride?
1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride has a molecular weight of 530.13 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride is sourced from PubChem (CID 23161115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).