(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide

C14H15Cl2N3O4S — CID 141168612

IUPAC(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
SMILESCOCOc1cc(/C=C/S(N)(=O)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H15Cl2N3O4S/c1-22-9-23-14-7-12(4-5-24(17,20)21)19(18-14)8-10-2-3-11(15)6-13(10)16/h2-7H,8-9H2,1H3,(H2,17,20,21)/b5-4+
InChIKeyOTSKRTAAFOXCSD-SNAWJCMRSA-N
MW392.26 g/mol
LogP2.48
Rot. Bonds7

About (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide

(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide (PubChem CID 141168612) has the molecular formula C14H15Cl2N3O4S and a molecular weight of 392.26 g/mol. Its IUPAC name is (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
PubChem CID141168612
Molecular FormulaC14H15Cl2N3O4S
Molecular Weight392.26 g/mol
Exact Mass391.02
IUPAC Name(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
SMILESCOCOc1cc(/C=C/S(N)(=O)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H15Cl2N3O4S/c1-22-9-23-14-7-12(4-5-24(17,20)21)19(18-14)8-10-2-3-11(15)6-13(10)16/h2-7H,8-9H2,1H3,(H2,17,20,21)/b5-4+
InChIKeyOTSKRTAAFOXCSD-SNAWJCMRSA-N
XLogP2.48
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
CID 86617776
carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
CID 68550099
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
CID 174548635
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
CID 173139860
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propan-1-amine
CID 68551919

Frequently Asked Questions

What is the IUPAC name of (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide?
The IUPAC name of (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide (CID 141168612) is (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide.
What is the SMILES notation for (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide?
The canonical SMILES for (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide is COCOc1cc(/C=C/S(N)(=O)=O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide?
The InChIKey is OTSKRTAAFOXCSD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15Cl2N3O4S/c1-22-9-23-14-7-12(4-5-24(17,20)21)19(18-14)8-10-2-3-11(15)6-13(10)16/h2-7H,8-9H2,1H3,(H2,17,20,21)/b5-4+.
What are the key properties of (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide?
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide has a molecular weight of 392.26 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide is sourced from PubChem (CID 141168612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).