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

C16H22N2O3S — CID 97175159

IUPAC(3S,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-/m0/s1
InChIKeyRKCWRVUBVAXFGZ-HOTGVXAUSA-N
MW322.43 g/mol
LogP1.83
Rot. Bonds5

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

(3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide (PubChem CID 97175159) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide.

Molecular Properties

Compound Name(3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
PubChem CID97175159
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3S,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-/m0/s1
InChIKeyRKCWRVUBVAXFGZ-HOTGVXAUSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175161
3-[(4-cyanophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646874
3-[(3-chlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 71633153
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175139
(3S,4R)-3-[(2-fluorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175198
4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
CID 97167867
4-[[(3S,4S)-4-sulfanyloxan-3-yl]methyl]benzonitrile
CID 97169893
4-[[(3S,4S)-4-aminooxan-3-yl]methyl]benzonitrile
CID 97168908
(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168004
(3R,4R)-3-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 97175144
(3R,4S)-N-ethyl-3-[(4-methylphenyl)methyl]oxane-4-sulfonamide
CID 97177651
(3R,4R)-3-[(4-methoxyphenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168008

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The IUPAC name of (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide (CID 97175159) is (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide.
What is the SMILES notation for (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The canonical SMILES for (3S,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 (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
The InChIKey is RKCWRVUBVAXFGZ-HOTGVXAUSA-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-/m0/s1.
What are the key properties of (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide?
(3S,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 (3S,4S)-3-[(4-cyanophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide is sourced from PubChem (CID 97175159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).