(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

C18H23N3O4S2 — CID 42478028

IUPAC(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H23N3O4S2/c1-13-18(14(2)21(19-13)16-9-11-26(22,23)12-16)27(24,25)20-10-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,16H,5,7,9-12H2,1-2H3/t16-/m0/s1
InChIKeyDDTVMAULMSVYOC-INIZCTEOSA-N
MW409.53 g/mol
LogP2.00
Rot. Bonds3

About (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 42478028) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID42478028
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCc2ccccc21
InChIInChI=1S/C18H23N3O4S2/c1-13-18(14(2)21(19-13)16-9-11-26(22,23)12-16)27(24,25)20-10-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,16H,5,7,9-12H2,1-2H3/t16-/m0/s1
InChIKeyDDTVMAULMSVYOC-INIZCTEOSA-N
XLogP2.00
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-sulfonamide
CID 17016014
[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 21008615
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
CID 29269523
1-(1-cyclopentyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydroindole
CID 42282733
(3Z)-3-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylidene]-1-methylindol-2-one
CID 9188093
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-6-methyl-1H-pyrimidine-2,4-dione
CID 6624044
(2R)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 40954280
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
(2E)-2-[[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 7946905
5-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethylthiophen-3-yl]-3,4-dimethyl-1,2-oxazole
CID 53057321

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (CID 42478028) is (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)N1CCCc2ccccc21.
What is the InChIKey of (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is DDTVMAULMSVYOC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-13-18(14(2)21(19-13)16-9-11-26(22,23)12-16)27(24,25)20-10-5-7-15-6-3-4-8-17(15)20/h3-4,6,8,16H,5,7,9-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 409.53 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 42478028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).