N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide

C23H27N3O3S — CID 68541947

IUPACN-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C23H27N3O3S/c1-16(2)30(28,29)25-23-12-13-26(17(3)27)15-22(23)21-10-8-20(9-11-21)19-6-4-18(14-24)5-7-19/h4-11,16,22-23,25H,12-13,15H2,1-3H3/t22-,23+/m1/s1
InChIKeyDGKXTAVYDLXQCE-PKTZIBPZSA-N
MW425.55 g/mol
LogP3.26
Rot. Bonds5

About N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide

N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide (PubChem CID 68541947) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
PubChem CID68541947
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide
SMILESCC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C23H27N3O3S/c1-16(2)30(28,29)25-23-12-13-26(17(3)27)15-22(23)21-10-8-20(9-11-21)19-6-4-18(14-24)5-7-19/h4-11,16,22-23,25H,12-13,15H2,1-3H3/t22-,23+/m1/s1
InChIKeyDGKXTAVYDLXQCE-PKTZIBPZSA-N
XLogP3.26
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide (CID 68541947) is N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide is CC(=O)N1CC[C@H](NS(=O)(=O)C(C)C)[C@@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
The InChIKey is DGKXTAVYDLXQCE-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(2)30(28,29)25-23-12-13-26(17(3)27)15-22(23)21-10-8-20(9-11-21)19-6-4-18(14-24)5-7-19/h4-11,16,22-23,25H,12-13,15H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide?
N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide has a molecular weight of 425.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-acetyl-3-[4-(4-cyanophenyl)phenyl]piperidin-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 68541947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).