4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide

C20H26N2O2S — CID 162646172

IUPAC4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-22(4-2)25(23,24)18-12-10-17(11-13-18)19-14-20(19)21-15-16-8-6-5-7-9-16/h5-13,19-21H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyPBSVFESALQWDIE-UXHICEINSA-N
MW358.51 g/mol
LogP3.36
Rot. Bonds8

About 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide

4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide (PubChem CID 162646172) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide
PubChem CID162646172
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-22(4-2)25(23,24)18-12-10-17(11-13-18)19-14-20(19)21-15-16-8-6-5-7-9-16/h5-13,19-21H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyPBSVFESALQWDIE-UXHICEINSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide (CID 162646172) is 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1.
What is the InChIKey of 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is PBSVFESALQWDIE-UXHICEINSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-22(4-2)25(23,24)18-12-10-17(11-13-18)19-14-20(19)21-15-16-8-6-5-7-9-16/h5-13,19-21H,3-4,14-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide?
4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 358.51 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-(benzylamino)cyclopropyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 162646172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).