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

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

2-(thiophen-3-ylmethyl)butan-1-ol
CID 21301482
2-(cyclopropylmethylamino)-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]-6-[methyl(methylsulfonyl)amino]pyridine-4-carboxamide
CID 11476149
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 61434320
N-cyclopropyl-2-[4-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 100786982
N-[2-(hydroxymethyl)-3-thiophen-3-ylpropyl]prop-2-enamide
CID 126816815
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
N-[(2S)-2-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-3-[(Z)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 163916333
(2S)-2-amino-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 61168167
2-amino-N-cyclopropyl-N-(thiophen-3-ylmethyl)propanamide
CID 61166609
1-thiophen-3-ylbutane-2,3-diol
CID 103452838
1-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 59297680
3-(2-ethylbutyl)thiophene
CID 89133993

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).