N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide

C21H25N3O2S — CID 131739520

IUPACN-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCNC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15(2)27(25,26)24-21-11-12-23-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23-24H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyBPARXNSVUVHFPR-LEWJYISDSA-N
MW383.52 g/mol
LogP3.00
Rot. Bonds5

About N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide

N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide (PubChem CID 131739520) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
PubChem CID131739520
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCNC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15(2)27(25,26)24-21-11-12-23-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23-24H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyBPARXNSVUVHFPR-LEWJYISDSA-N
XLogP3.00
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide (CID 131739520) is N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H]1CCNC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The InChIKey is BPARXNSVUVHFPR-LEWJYISDSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15(2)27(25,26)24-21-11-12-23-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23-24H,11-12,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 131739520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).