(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid

C25H30N4O7S — CID 87919432

IUPAC(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CC(C)N(Oc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C25H30N4O7S/c1-17(29(25(30)31)36-21-8-4-18(13-26)5-9-21)14-28-19-6-7-20(28)16-27(15-19)37(32,33)22-10-11-23(34-2)24(12-22)35-3/h4-5,8-12,17,19-20H,6-7,14-16H2,1-3H3,(H,30,31)
InChIKeyMWURFUVDTXZIJV-UHFFFAOYSA-N
MW530.60 g/mol
LogP2.78
Rot. Bonds9

About (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid

(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid (PubChem CID 87919432) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
PubChem CID87919432
Molecular FormulaC25H30N4O7S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CC(C)N(Oc2ccc(C#N)cc2)C(=O)O)cc1OC
InChIInChI=1S/C25H30N4O7S/c1-17(29(25(30)31)36-21-8-4-18(13-26)5-9-21)14-28-19-6-7-20(28)16-27(15-19)37(32,33)22-10-11-23(34-2)24(12-22)35-3/h4-5,8-12,17,19-20H,6-7,14-16H2,1-3H3,(H,30,31)
InChIKeyMWURFUVDTXZIJV-UHFFFAOYSA-N
XLogP2.78
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]ethoxy]benzonitrile
CID 22235625
(4-cyanophenoxy)-[1-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid
CID 87919448
4-[[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 55409593
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
4-(3,4-dimethoxyphenyl)sulfonyl-N-pentan-2-ylpiperazine-1-carboxamide
CID 46486070
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methylpropyl)piperidine
CID 171593389
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-[methyl(3-methylbutyl)amino]ethanone
CID 55848243
N-[1-(4-cyanophenyl)ethyl]-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55592925
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589
4-[4-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55473353

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?
The IUPAC name of (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid (CID 87919432) is (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid.
What is the SMILES notation for (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?
The canonical SMILES for (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N2CC3CCC(C2)N3CC(C)N(Oc2ccc(C#N)cc2)C(=O)O)cc1OC.
What is the InChIKey of (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?
The InChIKey is MWURFUVDTXZIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7S/c1-17(29(25(30)31)36-21-8-4-18(13-26)5-9-21)14-28-19-6-7-20(28)16-27(15-19)37(32,33)22-10-11-23(34-2)24(12-22)35-3/h4-5,8-12,17,19-20H,6-7,14-16H2,1-3H3,(H,30,31).
What are the key properties of (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid?
(4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid has a molecular weight of 530.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenoxy)-[1-[3-(3,4-dimethoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 87919432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).