N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide

C19H27N3O6S2 — CID 29269707

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC
InChIInChI=1S/C19H27N3O6S2/c1-13-19(14(2)22(21-13)16-8-10-29(23,24)12-16)30(25,26)20-9-7-15-5-6-17(27-3)18(11-15)28-4/h5-6,11,16,20H,7-10,12H2,1-4H3/t16-/m0/s1
InChIKeyAUEQDVZLZKQNGF-INIZCTEOSA-N
MW457.57 g/mol
LogP1.40
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 29269707) has the molecular formula C19H27N3O6S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID29269707
Molecular FormulaC19H27N3O6S2
Molecular Weight457.57 g/mol
Exact Mass457.13
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCOc1ccc(CCNS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC
InChIInChI=1S/C19H27N3O6S2/c1-13-19(14(2)22(21-13)16-8-10-29(23,24)12-16)30(25,26)20-9-7-15-5-6-17(27-3)18(11-15)28-4/h5-6,11,16,20H,7-10,12H2,1-4H3/t16-/m0/s1
InChIKeyAUEQDVZLZKQNGF-INIZCTEOSA-N
XLogP1.40
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 94143746
N-(3,4-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 109026297
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(tetrazol-1-yl)benzenesulfonamide
CID 24792691
6-(3,4-dimethoxyphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 41208401
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 91758594
N-[2-(2,5-dimethoxyphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 47070256

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 29269707) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is COc1ccc(CCNS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is AUEQDVZLZKQNGF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O6S2/c1-13-19(14(2)22(21-13)16-8-10-29(23,24)12-16)30(25,26)20-9-7-15-5-6-17(27-3)18(11-15)28-4/h5-6,11,16,20H,7-10,12H2,1-4H3/t16-/m0/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 457.57 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 29269707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).