N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide

C22H30N2O2S — CID 52945565

IUPACN-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide
SMILESCCN1CC[C@@H](c2ccc(-c3ccccc3)cc2)[C@H](NS(=O)(=O)C(C)C)C1
InChIInChI=1S/C22H30N2O2S/c1-4-24-15-14-21(22(16-24)23-27(25,26)17(2)3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyKGCDTOVRNIRCDU-FCHUYYIVSA-N
MW386.56 g/mol
LogP3.86
Rot. Bonds6

About N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide

N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide (PubChem CID 52945565) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide
PubChem CID52945565
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide
SMILESCCN1CC[C@@H](c2ccc(-c3ccccc3)cc2)[C@H](NS(=O)(=O)C(C)C)C1
InChIInChI=1S/C22H30N2O2S/c1-4-24-15-14-21(22(16-24)23-27(25,26)17(2)3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t21-,22+/m0/s1
InChIKeyKGCDTOVRNIRCDU-FCHUYYIVSA-N
XLogP3.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide (CID 52945565) is N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide is CCN1CC[C@@H](c2ccc(-c3ccccc3)cc2)[C@H](NS(=O)(=O)C(C)C)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide?
The InChIKey is KGCDTOVRNIRCDU-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-4-24-15-14-21(22(16-24)23-27(25,26)17(2)3)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide?
N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide has a molecular weight of 386.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-(4-phenylphenyl)piperidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 52945565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).