N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide

C22H27NO4S2 — CID 91520324

IUPACN-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(C=CC2CC2)cc(C(=O)C[C@H](CO)Cc2ccsc2)c1)S(C)(=O)=O
InChIInChI=1S/C22H27NO4S2/c1-23(29(2,26)27)21-11-17(6-5-16-3-4-16)10-20(13-21)22(25)12-19(14-24)9-18-7-8-28-15-18/h5-8,10-11,13,15-16,19,24H,3-4,9,12,14H2,1-2H3/t19-/m1/s1
InChIKeyJLWWVOMGBKVTTE-LJQANCHMSA-N
MW433.60 g/mol
LogP3.99
Rot. Bonds10

About N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide

N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 91520324) has the molecular formula C22H27NO4S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide
PubChem CID91520324
Molecular FormulaC22H27NO4S2
Molecular Weight433.60 g/mol
Exact Mass433.14
IUPAC NameN-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(C=CC2CC2)cc(C(=O)C[C@H](CO)Cc2ccsc2)c1)S(C)(=O)=O
InChIInChI=1S/C22H27NO4S2/c1-23(29(2,26)27)21-11-17(6-5-16-3-4-16)10-20(13-21)22(25)12-19(14-24)9-18-7-8-28-15-18/h5-8,10-11,13,15-16,19,24H,3-4,9,12,14H2,1-2H3/t19-/m1/s1
InChIKeyJLWWVOMGBKVTTE-LJQANCHMSA-N
XLogP3.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide (CID 91520324) is N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide is CN(c1cc(C=CC2CC2)cc(C(=O)C[C@H](CO)Cc2ccsc2)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is JLWWVOMGBKVTTE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO4S2/c1-23(29(2,26)27)21-11-17(6-5-16-3-4-16)10-20(13-21)22(25)12-19(14-24)9-18-7-8-28-15-18/h5-8,10-11,13,15-16,19,24H,3-4,9,12,14H2,1-2H3/t19-/m1/s1.
What are the key properties of N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide?
N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 433.60 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyclopropylethenyl)-5-[(3R)-3-(hydroxymethyl)-4-thiophen-3-ylbutanoyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 91520324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).