N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide

C12H15Cl2NO3S — CID 97239416

IUPACN-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO3S/c1-2-3-4-19(17,18)15-8-12(16)9-5-10(13)7-11(14)6-9/h2,5-7,12,15-16H,1,3-4,8H2/t12-/m1/s1
InChIKeyVXMBYOMPQRSNKF-GFCCVEGCSA-N
MW324.23 g/mol
LogP2.52
Rot. Bonds7

About N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide

N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide (PubChem CID 97239416) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide
PubChem CID97239416
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC NameN-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO3S/c1-2-3-4-19(17,18)15-8-12(16)9-5-10(13)7-11(14)6-9/h2,5-7,12,15-16H,1,3-4,8H2/t12-/m1/s1
InChIKeyVXMBYOMPQRSNKF-GFCCVEGCSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-prop-2-enylurea
CID 111427370
(2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-prop-2-enoxypropanamide
CID 95771596
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-(methylamino)butanamide
CID 119792581
N-[(2S)-2-hydroxy-2-phenylethyl]propane-1-sulfonamide
CID 93084157
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
N-[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]ethanesulfonamide
CID 112511125
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-(2,2,2-trifluoroethyl)urea
CID 111427361
2-chloro-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]benzamide
CID 111427451
1-(3,5-dichlorophenyl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]ethanol
CID 133308213
1-(3,5-dichlorophenyl)-3-methylbut-3-en-1-ol
CID 115816915
(S)-(1-but-3-enylsulfonylpiperidin-4-yl)-(4-chlorophenyl)methanol
CID 97239330

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide (CID 97239416) is N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)NC[C@@H](O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide?
The InChIKey is VXMBYOMPQRSNKF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-2-3-4-19(17,18)15-8-12(16)9-5-10(13)7-11(14)6-9/h2,5-7,12,15-16H,1,3-4,8H2/t12-/m1/s1.
What are the key properties of N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide?
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide has a molecular weight of 324.23 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 97239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).