[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid

C19H27N3O5S — CID 71010353

IUPAC[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNS(=O)(=O)NC(=O)O)cc2)C1
InChIInChI=1S/C19H27N3O5S/c1-18(2)8-15-9-19(3,11-18)12-22(15)16(23)14-6-4-13(5-7-14)10-20-28(26,27)21-17(24)25/h4-7,15,20-21H,8-12H2,1-3H3,(H,24,25)
InChIKeySDXDUTDJSQRSRV-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.33
Rot. Bonds5

About [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid

[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid (PubChem CID 71010353) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid.

Molecular Properties

Compound Name[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
PubChem CID71010353
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNS(=O)(=O)NC(=O)O)cc2)C1
InChIInChI=1S/C19H27N3O5S/c1-18(2)8-15-9-19(3,11-18)12-22(15)16(23)14-6-4-13(5-7-14)10-20-28(26,27)21-17(24)25/h4-7,15,20-21H,8-12H2,1-3H3,(H,24,25)
InChIKeySDXDUTDJSQRSRV-UHFFFAOYSA-N
XLogP2.33
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid?
The IUPAC name of [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid (CID 71010353) is [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid.
What is the SMILES notation for [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid?
The canonical SMILES for [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNS(=O)(=O)NC(=O)O)cc2)C1.
What is the InChIKey of [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid?
The InChIKey is SDXDUTDJSQRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-18(2)8-15-9-19(3,11-18)12-22(15)16(23)14-6-4-13(5-7-14)10-20-28(26,27)21-17(24)25/h4-7,15,20-21H,8-12H2,1-3H3,(H,24,25).
What are the key properties of [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid?
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid has a molecular weight of 409.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid is sourced from PubChem (CID 71010353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).