5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene

C20H19BrCl2N2O5S — CID 166666238

IUPAC5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1N(S(=O)O)C1(C(=O)NC2CC2)CC1
InChIInChI=1S/C20H19BrCl2N2O5S/c1-29-17-5-4-13(30-18-14(22)8-11(21)9-15(18)23)10-16(17)25(31(27)28)20(6-7-20)19(26)24-12-2-3-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyCCBPERFXFPBZDS-UHFFFAOYSA-N
MW550.26 g/mol
LogP5.31
Rot. Bonds8

About 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene

5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene (PubChem CID 166666238) has the molecular formula C20H19BrCl2N2O5S and a molecular weight of 550.26 g/mol. Its IUPAC name is 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene.

Molecular Properties

Compound Name5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene
PubChem CID166666238
Molecular FormulaC20H19BrCl2N2O5S
Molecular Weight550.26 g/mol
Exact Mass547.96
IUPAC Name5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene
SMILESCOc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1N(S(=O)O)C1(C(=O)NC2CC2)CC1
InChIInChI=1S/C20H19BrCl2N2O5S/c1-29-17-5-4-13(30-18-14(22)8-11(21)9-15(18)23)10-16(17)25(31(27)28)20(6-7-20)19(26)24-12-2-3-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,24,26)(H,27,28)
InChIKeyCCBPERFXFPBZDS-UHFFFAOYSA-N
XLogP5.31
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.26
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromo-2,6-dichlorophenoxy)-N-cyclobutyl-2-methoxybenzamide
CID 162457633
5-bromo-1,3-dichloro-2-[4-hydroxy-3-[(2-methoxy-2-oxoethyl)-sulfinoamino]phenoxy]benzene
CID 166666184
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-(oxolan-3-yl)benzamide
CID 166666185
5-(4-bromo-2,6-dichlorophenoxy)-2-methoxybenzenesulfinate
CID 162457630
5-(2,6-dichloro-4-methoxycarbonylphenoxy)-2-methoxybenzoic acid
CID 25133992
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;5-(4-bromo-2,6-dichlorophenoxy)-2-methoxy-N-[1-(methylsulfanylmethyl)cyclopropyl]benzenesulfonamide;tribromoborane
CID 158132986
N-[(3S)-1-[5-(4-bromo-2,6-dichlorophenoxy)-2-[(4-methoxyphenyl)methoxy]phenyl]sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 162457618
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 8911502
4-bromo-2-chloro-N-(2,5-dimethoxyphenyl)benzamide
CID 55883648
N-(4-chlorocyclohexyl)-2,5-dimethoxybenzamide
CID 114296927
5-(4-bromo-2,6-dichlorophenoxy)-2-hydroxy-N-(6-methylspiro[3.3]heptan-2-yl)benzenesulfonamide
CID 161337015

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene?
The IUPAC name of 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene (CID 166666238) is 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene.
What is the SMILES notation for 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene?
The canonical SMILES for 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene is COc1ccc(Oc2c(Cl)cc(Br)cc2Cl)cc1N(S(=O)O)C1(C(=O)NC2CC2)CC1.
What is the InChIKey of 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene?
The InChIKey is CCBPERFXFPBZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl2N2O5S/c1-29-17-5-4-13(30-18-14(22)8-11(21)9-15(18)23)10-16(17)25(31(27)28)20(6-7-20)19(26)24-12-2-3-12/h4-5,8-10,12H,2-3,6-7H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene?
5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene has a molecular weight of 550.26 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-dichloro-2-[3-[[1-(cyclopropylcarbamoyl)cyclopropyl]-sulfinoamino]-4-methoxyphenoxy]benzene is sourced from PubChem (CID 166666238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).