4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole

C21H16Cl2O4S — CID 97081302

IUPAC4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCO2)[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4S/c22-17-8-6-16(7-9-17)21(15-4-2-1-3-5-15)28(24,25)12-14-10-18(23)20-19(11-14)26-13-27-20/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyGGVSOLUXKDARRZ-NRFANRHFSA-N
MW435.33 g/mol
LogP5.43
Rot. Bonds5

About 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole

4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole (PubChem CID 97081302) has the molecular formula C21H16Cl2O4S and a molecular weight of 435.33 g/mol. Its IUPAC name is 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole
PubChem CID97081302
Molecular FormulaC21H16Cl2O4S
Molecular Weight435.33 g/mol
Exact Mass434.01
IUPAC Name4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole
SMILESO=S(=O)(Cc1cc(Cl)c2c(c1)OCO2)[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2O4S/c22-17-8-6-16(7-9-17)21(15-4-2-1-3-5-15)28(24,25)12-14-10-18(23)20-19(11-14)26-13-27-20/h1-11,21H,12-13H2/t21-/m0/s1
InChIKeyGGVSOLUXKDARRZ-NRFANRHFSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfonyl]-N-cyclopropylpropanamide
CID 94025476
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43217095
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(7-chloro-1,3-benzodioxol-5-yl)methyl 3-phenoxybenzoate
CID 7603481
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(7-chloro-1,3-benzodioxol-5-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 28554247
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole?
The IUPAC name of 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole (CID 97081302) is 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole?
The canonical SMILES for 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole is O=S(=O)(Cc1cc(Cl)c2c(c1)OCO2)[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole?
The InChIKey is GGVSOLUXKDARRZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16Cl2O4S/c22-17-8-6-16(7-9-17)21(15-4-2-1-3-5-15)28(24,25)12-14-10-18(23)20-19(11-14)26-13-27-20/h1-11,21H,12-13H2/t21-/m0/s1.
What are the key properties of 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole?
4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole has a molecular weight of 435.33 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[(S)-(4-chlorophenyl)-phenylmethyl]sulfonylmethyl]-1,3-benzodioxole is sourced from PubChem (CID 97081302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).