[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid

C29H35N3O5S — CID 69227474

IUPAC[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid
SMILESCOc1cccc(C2(CNS(=O)(=O)NC(=O)O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O5S/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-29(18-16-26,20-30-38(35,36)32-28(33)34)25-9-6-10-27(19-25)37-2/h3-14,19,21,26,30-32H,15-18,20H2,1-2H3,(H,33,34)
InChIKeyQTAQPGAYQLKXPB-UHFFFAOYSA-N
MW537.68 g/mol
LogP5.00
Rot. Bonds10

About [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid

[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid (PubChem CID 69227474) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid
PubChem CID69227474
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid
SMILESCOc1cccc(C2(CNS(=O)(=O)NC(=O)O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C29H35N3O5S/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-29(18-16-26,20-30-38(35,36)32-28(33)34)25-9-6-10-27(19-25)37-2/h3-14,19,21,26,30-32H,15-18,20H2,1-2H3,(H,33,34)
InChIKeyQTAQPGAYQLKXPB-UHFFFAOYSA-N
XLogP5.00
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-methoxy-3-[4-[1-(4-phenylphenyl)ethylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene;hydrochloride
CID 23161115
1-methoxy-3-[4-[(4-phenylphenyl)methylamino]-1-[(sulfamoylamino)methyl]cyclohexyl]benzene
CID 23160987
N-[4-[[[4-(methanesulfonamidomethyl)-4-(3-methoxyphenyl)cyclohexyl]amino]methyl]phenyl]acetamide
CID 23161016
1-[4-(3-methoxyphenyl)-4-[(sulfamoylamino)methyl]cyclohexyl]-4-methylpiperazine
CID 23161068
N-[1-(3-methoxyphenyl)-4-[(4-phenylphenyl)methylamino]cyclohexyl]methanesulfonamide
CID 23161188
N-[1-(4-phenylphenyl)ethyl]cyclopentanamine
CID 43078880
1-(3-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]ethanamine
CID 71862794
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
N-[[1-(3-methoxyphenyl)cyclohexyl]methyl]cyclopropanamine
CID 62594616
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
N-(4-hydroxy-4-phenylcyclohexyl)-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 154861617
methyl 2-(cyclopropylamino)-2-(4-phenylphenyl)acetate
CID 60796680

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid?
The IUPAC name of [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid (CID 69227474) is [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid.
What is the SMILES notation for [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid?
The canonical SMILES for [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid is COc1cccc(C2(CNS(=O)(=O)NC(=O)O)CCC(NC(C)c3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid?
The InChIKey is QTAQPGAYQLKXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-21(22-11-13-24(14-12-22)23-7-4-3-5-8-23)31-26-15-17-29(18-16-26,20-30-38(35,36)32-28(33)34)25-9-6-10-27(19-25)37-2/h3-14,19,21,26,30-32H,15-18,20H2,1-2H3,(H,33,34).
What are the key properties of [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid?
[1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid has a molecular weight of 537.68 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-4-[1-(4-phenylphenyl)ethylamino]cyclohexyl]methylsulfamoylcarbamic acid is sourced from PubChem (CID 69227474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).