1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide

C24H36BrN3O2S — CID 144522442

IUPAC1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
SMILESCNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2Br)CCC1
InChIInChI=1S/C13H24N2O.C11H12BrNOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;12-9-4-1-2-5-10(9)15-13-11(8-14)6-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-2,4-5,8,13H,3,6-7H2
InChIKeyBRQQISJQYNFWQM-UHFFFAOYSA-N
MW510.54 g/mol
LogP4.69
Rot. Bonds6

About 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide

1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144522442) has the molecular formula C24H36BrN3O2S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID144522442
Molecular FormulaC24H36BrN3O2S
Molecular Weight510.54 g/mol
Exact Mass509.17
IUPAC Name1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
SMILESCNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2Br)CCC1
InChIInChI=1S/C13H24N2O.C11H12BrNOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;12-9-4-1-2-5-10(9)15-13-11(8-14)6-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-2,4-5,8,13H,3,6-7H2
InChIKeyBRQQISJQYNFWQM-UHFFFAOYSA-N
XLogP4.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide (CID 144522442) is 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide is CNC1C(C)CC2CC1CC(C)(C(N)=O)C2.O=CC1(NSc2ccccc2Br)CCC1.
What is the InChIKey of 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is BRQQISJQYNFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C11H12BrNOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;12-9-4-1-2-5-10(9)15-13-11(8-14)6-3-7-11/h8-11,15H,4-7H2,1-3H3,(H2,14,16);1-2,4-5,8,13H,3,6-7H2.
What are the key properties of 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?
1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)sulfanylamino]cyclobutane-1-carbaldehyde;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144522442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).