(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide

C16H22N2O3S — CID 97175161

IUPAC(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
SMILESCC(C)NS(=O)(=O)[C@H]1CCOC[C@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3S/c1-12(2)18-22(19,20)16-7-8-21-11-15(16)9-13-3-5-14(10-17)6-4-13/h3-6,12,15-16,18H,7-9,11H2,1-2H3/t15-,16+/m1/s1
InChIKeyRKCWRVUBVAXFGZ-CVEARBPZSA-N
MW322.43 g/mol
LogP1.83
Rot. Bonds5

About (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide

(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide (PubChem CID 97175161) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide.

Molecular Properties

Compound Name(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
PubChem CID97175161
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
SMILESCC(C)NS(=O)(=O)[C@H]1CCOC[C@H]1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O3S/c1-12(2)18-22(19,20)16-7-8-21-11-15(16)9-13-3-5-14(10-17)6-4-13/h3-6,12,15-16,18H,7-9,11H2,1-2H3/t15-,16+/m1/s1
InChIKeyRKCWRVUBVAXFGZ-CVEARBPZSA-N
XLogP1.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The IUPAC name of (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide (CID 97175161) is (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide.
What is the SMILES notation for (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The canonical SMILES for (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide is CC(C)NS(=O)(=O)[C@H]1CCOC[C@H]1Cc1ccc(C#N)cc1.
What is the InChIKey of (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The InChIKey is RKCWRVUBVAXFGZ-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(2)18-22(19,20)16-7-8-21-11-15(16)9-13-3-5-14(10-17)6-4-13/h3-6,12,15-16,18H,7-9,11H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide is sourced from PubChem (CID 97175161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).