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

C21H24N2O3S — CID 58350014

IUPACN-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)27(24,25)23-21-11-12-26-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyNSEQWISZAGZTEJ-LEWJYISDSA-N
MW384.50 g/mol
LogP3.43
Rot. Bonds5

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

N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide (PubChem CID 58350014) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
PubChem CID58350014
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H24N2O3S/c1-15(2)27(24,25)23-21-11-12-26-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23H,11-12,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyNSEQWISZAGZTEJ-LEWJYISDSA-N
XLogP3.43
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide (CID 58350014) is N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@@H]1CCOC[C@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
The InChIKey is NSEQWISZAGZTEJ-LEWJYISDSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-15(2)27(24,25)23-21-11-12-26-14-20(21)19-9-7-18(8-10-19)17-5-3-16(13-22)4-6-17/h3-10,15,20-21,23H,11-12,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide?
N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide has a molecular weight of 384.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[4-(4-cyanophenyl)phenyl]oxan-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 58350014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).