2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde

C22H23NO6S — CID 101263515

IUPAC2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2c3ccccc3C=C(C=O)C2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H23NO6S/c1-22(2)28-14-20(29-22)21-16(13-24)12-15-6-4-5-7-19(15)23(21)30(25,26)18-10-8-17(27-3)9-11-18/h4-13,20-21H,14H2,1-3H3/t20-,21?/m1/s1
InChIKeyCYWFILJHJGFZKC-VQCQRNETSA-N
MW429.49 g/mol
LogP3.01
Rot. Bonds5

About 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde

2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde (PubChem CID 101263515) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde
PubChem CID101263515
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde
SMILESCOc1ccc(S(=O)(=O)N2c3ccccc3C=C(C=O)C2[C@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C22H23NO6S/c1-22(2)28-14-20(29-22)21-16(13-24)12-15-6-4-5-7-19(15)23(21)30(25,26)18-10-8-17(27-3)9-11-18/h4-13,20-21H,14H2,1-3H3/t20-,21?/m1/s1
InChIKeyCYWFILJHJGFZKC-VQCQRNETSA-N
XLogP3.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
CID 175074316
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
1-(4-methoxyphenyl)sulfonyl-3,3-dimethyl-2H-indole
CID 110669474
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
(3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methyl]-3H-1,2-benzothiazole 1,1-dioxide
CID 11794697
8-(4-methoxyphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 147806045
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(3R)-3-[(2S,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-3-methoxy-1-methylindol-2-one
CID 57408557
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-fluoro-1-(4-methoxyphenyl)-2H-azet-4-ol
CID 10469769
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(3E,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-(4-methoxyphenyl)-3-(1-phenylprop-2-ynylidene)azetidin-2-one
CID 177464762

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde?
The IUPAC name of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde (CID 101263515) is 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde is COc1ccc(S(=O)(=O)N2c3ccccc3C=C(C=O)C2[C@H]2COC(C)(C)O2)cc1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde?
The InChIKey is CYWFILJHJGFZKC-VQCQRNETSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-22(2)28-14-20(29-22)21-16(13-24)12-15-6-4-5-7-19(15)23(21)30(25,26)18-10-8-17(27-3)9-11-18/h4-13,20-21H,14H2,1-3H3/t20-,21?/m1/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde?
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde has a molecular weight of 429.49 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)sulfonyl-2H-quinoline-3-carbaldehyde is sourced from PubChem (CID 101263515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).