bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide

C17H33BrN2O2P6S — CID 159059200

IUPACbis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)NCc2ccc(Br)cc2)C1.PP(P)P(P)P
InChIInChI=1S/C17H25BrN2O2S.H8P6/c1-16(2)8-15-9-17(3,11-16)12-20(15)23(21,22)19-10-13-4-6-14(18)7-5-13;1-5(2)6(3)4/h4-7,15,19H,8-12H2,1-3H3;1-4H2
InChIKeyJYGBCJQYQXMODW-UHFFFAOYSA-N
MW595.28 g/mol
LogP6.71
Rot. Bonds5

About bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide

bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide (PubChem CID 159059200) has the molecular formula C17H33BrN2O2P6S and a molecular weight of 595.28 g/mol. Its IUPAC name is bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide.

Molecular Properties

Compound Namebis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide
PubChem CID159059200
Molecular FormulaC17H33BrN2O2P6S
Molecular Weight595.28 g/mol
Exact Mass593.99
IUPAC Namebis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide
SMILESCC1(C)CC2CC(C)(CN2S(=O)(=O)NCc2ccc(Br)cc2)C1.PP(P)P(P)P
InChIInChI=1S/C17H25BrN2O2S.H8P6/c1-16(2)8-15-9-17(3,11-16)12-20(15)23(21,22)19-10-13-4-6-14(18)7-5-13;1-5(2)6(3)4/h4-7,15,19H,8-12H2,1-3H3;1-4H2
InChIKeyJYGBCJQYQXMODW-UHFFFAOYSA-N
XLogP6.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.28
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide?
The IUPAC name of bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide (CID 159059200) is bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide.
What is the SMILES notation for bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide?
The canonical SMILES for bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide is CC1(C)CC2CC(C)(CN2S(=O)(=O)NCc2ccc(Br)cc2)C1.PP(P)P(P)P.
What is the InChIKey of bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide?
The InChIKey is JYGBCJQYQXMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2S.H8P6/c1-16(2)8-15-9-17(3,11-16)12-20(15)23(21,22)19-10-13-4-6-14(18)7-5-13;1-5(2)6(3)4/h4-7,15,19H,8-12H2,1-3H3;1-4H2.
What are the key properties of bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide?
bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide has a molecular weight of 595.28 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phosphanyl)phosphanyl-bis(phosphanyl)phosphane;N-[(4-bromophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-sulfonamide is sourced from PubChem (CID 159059200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).