4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide

C25H41BrN2O2S — CID 42702170

IUPAC4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(CC1=CCC(C(C)C)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H41BrN2O2S/c1-6-27(7-2)18-8-9-21(5)28(19-22-10-12-23(13-11-22)20(3)4)31(29,30)25-16-14-24(26)15-17-25/h10,14-17,20-21,23H,6-9,11-13,18-19H2,1-5H3
InChIKeyFEWHMUTYESOTLT-UHFFFAOYSA-N
MW513.59 g/mol
LogP6.33
Rot. Bonds12

About 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide

4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide (PubChem CID 42702170) has the molecular formula C25H41BrN2O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide
PubChem CID42702170
Molecular FormulaC25H41BrN2O2S
Molecular Weight513.59 g/mol
Exact Mass512.21
IUPAC Name4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide
SMILESCCN(CC)CCCC(C)N(CC1=CCC(C(C)C)CC1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H41BrN2O2S/c1-6-27(7-2)18-8-9-21(5)28(19-22-10-12-23(13-11-22)20(3)4)31(29,30)25-16-14-24(26)15-17-25/h10,14-17,20-21,23H,6-9,11-13,18-19H2,1-5H3
InChIKeyFEWHMUTYESOTLT-UHFFFAOYSA-N
XLogP6.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide (CID 42702170) is 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide is CCN(CC)CCCC(C)N(CC1=CCC(C(C)C)CC1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide?
The InChIKey is FEWHMUTYESOTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41BrN2O2S/c1-6-27(7-2)18-8-9-21(5)28(19-22-10-12-23(13-11-22)20(3)4)31(29,30)25-16-14-24(26)15-17-25/h10,14-17,20-21,23H,6-9,11-13,18-19H2,1-5H3.
What are the key properties of 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide?
4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(diethylamino)pentan-2-yl]-N-[(4-propan-2-ylcyclohexen-1-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 42702170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).