N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide

C20H23N3O3S — CID 166269277

IUPACN-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-2-27(25,26)21-16-10-8-15(9-11-16)20(24)23-14-18-12-19(23)13-22(18)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKeyRPUBEJQCVFJESZ-OALUTQOASA-N
MW385.49 g/mol
LogP2.55
Rot. Bonds5

About N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide

N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide (PubChem CID 166269277) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide
PubChem CID166269277
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-2-27(25,26)21-16-10-8-15(9-11-16)20(24)23-14-18-12-19(23)13-22(18)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3/t18-,19-/m0/s1
InChIKeyRPUBEJQCVFJESZ-OALUTQOASA-N
XLogP2.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide (CID 166269277) is N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccccc2)cc1.
What is the InChIKey of N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide?
The InChIKey is RPUBEJQCVFJESZ-OALUTQOASA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-27(25,26)21-16-10-8-15(9-11-16)20(24)23-14-18-12-19(23)13-22(18)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide?
N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 166269277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).